##############################################################################
###    CIF submission form for molecular structure report (Acta Cryst. C)  ###
###                                               Version: 7 October 1991  ###
##############################################################################
# CIF for the modulated structure of Cs1.34 Zn16
######################################

#============================================================================== 
data_global
#==============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author           # Name and address of author for correspondence
;
      Prof Dr-Ing Caroline Röhr
      Institut für Anorganische und Analytische Chemie
      Universität Freiburg
      Albertstrasse 21
      D-79104 Freiburg
      Germany
;
_publ_contact_author_phone        '+49 (0)761 2036143'
_publ_contact_author_fax          '+49 (0)761 2036012'
_publ_contact_author_email        caroline@ruby.chemie.uni-freiburg.de
_publ_requested_journal           'J. Alloys and Compounds'
_publ_requested_coeditor_name     ?

_publ_contact_letter
;
;

#==============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?

_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?

_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
    
_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
; ?
;

_journal_techeditor_code          ?
_journal_techeditor_notes
; ?
;

_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?

_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#==============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Polar binary Zn/Cd-rich intermetallics:
Synthesis, crystal and electronic structure of
A(Zn/Cd)₁₃ (A = alkali/alkaline earth) and Cs~1.34~Zn₁₆
;

# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

loop_
	_publ_author_name
	_publ_author_address
      'Wendorff, Marco'                  #<--'Last name, first name' 
;     Institut für Anorganische und Analytische Chemie
      Universität Freiburg
      Albertstrasse 21
      D-79104 Freiburg
      Germany
; 
     'Röhr, Caroline'
;     Institut für Anorganische und Analytische Chemie
      Universität Freiburg
      Albertstrasse 21
      D-79104 Freiburg
      Germany
; 

 
#==============================================================================

# 4. TEXT

_publ_section_abstract
;
;

_publ_section_comment
;
;
_publ_section_experimental
; 
;

_publ_section_references
;
;

_publ_section_figure_captions
;
;

_publ_section_acknowledgements
;
;


#==============================================================================

#=======================================================================
data_(I)
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic               
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Cs0 Zn0'
_chemical_formula_weight                 0              
_chemical_melting_point                  ?
_chemical_compound_source                ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                   orthorhombic
_space_group_ssg_name                    'Pcn2(00\g)ss0'
loop_
 _space_group_symop_ssg_id                                   
 _space_group_symop_ssg_operation_algebraic                  
 1   x1,x2,x3,x4
 2   -x1,-x2,x3,x4
 3   1/2+x1,-x2,1/2+x3,1/2+x4
 4   1/2-x1,x2,1/2+x3,1/2+x4
_cell_length_a                           17.596         
_cell_length_b                           7.208          
_cell_length_c                           2.642          
_cell_angle_alpha                        90             
_cell_angle_beta                         90             
_cell_angle_gamma                        90             
_cell_volume                             335.0901       
_cell_modulation_dimension               1              
loop_
 _cell_wave_vector_seq_id                                    
 _cell_wave_vector_x                                         
 _cell_wave_vector_y                                         
 _cell_wave_vector_z                                         
 1   0.00000   0.00000   0.27550
_cell_formula_units_Z                    1

_cell_measurement_reflns_used            ?
_cell_measurement_theta_min              ?
_cell_measurement_theta_max              ?
_cell_measurement_temperature            ?
_cell_special_details                   
; ?
;

_exptl_crystal_density_diffrn            0              
_exptl_crystal_density_meas              ?              
_exptl_crystal_density_method            ?              
_exptl_crystal_F_000                     555            

_exptl_absorpt_coefficient_mu            ?              
_exptl_crystal_description               ?
_exptl_crystal_size_max                  ?
_exptl_crystal_size_mid                  ?
_exptl_crystal_size_min                  ?
_exptl_crystal_size_rad                  ?
_exptl_crystal_colour                    ?
_exptl_absorpt_correction_type           None
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          1.000          
_exptl_absorpt_correction_T_max          1.000          

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                  
; ?
;

_diffrn_ambient_temperature              ?
_diffrn_radiation_type                   'Mo K\a'
_diffrn_radiation_wavelength             0.71069
_diffrn_radiation_source                 ?
_diffrn_radiation_monochromator          ?
_diffrn_measurement_device_type          ?
_diffrn_detector_area_resol_mean         ?
_diffrn_measurement_method               ?

_diffrn_reflns_number                    ?              
_diffrn_reflns_theta_min                 ?              
_diffrn_reflns_theta_max                 ?              
_diffrn_reflns_theta_full                ?
_diffrn_measured_fraction_theta_max      ?
_diffrn_measured_fraction_theta_full     ?
_diffrn_reflns_av_R_equivalents          ?              
_diffrn_reflns_av_sigmaI/netI            ?              
_diffrn_reflns_limit_h_min               ?              
_diffrn_reflns_limit_h_max               ?              
_diffrn_reflns_limit_k_min               ?              
_diffrn_reflns_limit_k_max               ?              
_diffrn_reflns_limit_l_min               ?              
_diffrn_reflns_limit_l_max               ?              
_diffrn_reflns_limit_index_m_1_min       ?              
_diffrn_reflns_limit_index_m_1_max       ?              
_diffrn_reflns_reduction_process         ?

_diffrn_standards_number                 ?              
_diffrn_standards_interval_count         ?              
_diffrn_standards_interval_time          ?              
_diffrn_standards_decay_%                ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details                 
; ?
;

_reflns_number_total                     3679           
_reflns_number_gt                        873            
_reflns_threshold_expression             'I>2σ(I)'     

_refine_ls_structure_factor_coef         F              
_refine_ls_R_factor_gt                   0.1075         
_refine_ls_wR_factor_gt                  0.0553         
_refine_ls_R_factor_all                  0.3306         
_refine_ls_wR_factor_ref                 0.0559         
_refine_ls_goodness_of_fit_ref           11.01          
_refine_ls_goodness_of_fit_gt            22.86          
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_reflns                 3679           
_refine_ls_number_parameters             49             
_refine_ls_number_restraints             ?
_refine_ls_number_constraints            ?
_refine_ls_weighting_scheme              sigma          
_refine_ls_weighting_details             'w=1/σ²(F)'
_refine_ls_hydrogen_treatment            ?
_refine_ls_shift/su_max                  0.1400         
_refine_ls_shift/su_mean                 0.0140         
_refine_diff_density_max                 ?              
_refine_diff_density_min                 ?              
_refine_ls_extinction_method             ?
_refine_ls_extinction_coef               ?
_refine_ls_abs_structure_details         ?
_refine_ls_abs_structure_Flack           ?
_refine_ls_abs_structure_Rogers          ?

loop_
 _atom_type_symbol                                           
 _atom_type_scat_dispersion_real                             
 _atom_type_scat_dispersion_imag                             
 _atom_type_scat_source                                      
 _atom_type_scat_Cromer_Mann_a1                              
 _atom_type_scat_Cromer_Mann_b1                              
 _atom_type_scat_Cromer_Mann_a2                              
 _atom_type_scat_Cromer_Mann_b2                              
 _atom_type_scat_Cromer_Mann_a3                              
 _atom_type_scat_Cromer_Mann_b3                              
 _atom_type_scat_Cromer_Mann_a4                              
 _atom_type_scat_Cromer_Mann_b4                              
 _atom_type_scat_Cromer_Mann_c                               
 Cs  -0.368   2.119
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
20.3892 3.569 19.106199 0.3107 10.662 24.387899 1.4953 213.904007 3.3352        
 Zn   0.284   1.430
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.41 58.709702 1.3041               
      0.000   0.000
 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4'
0 0 0 0 0 0 0 0 0                                                               

_computing_data_collection               'Stoe IPDS Software, Darmstadt'
_computing_cell_refinement               'Stoe IPDS Software, Darmstadt'
_computing_data_reduction                'Stoe IPDS Software, Darmstadt'
_computing_structure_solution            ?
_computing_structure_refinement         
 '(Jana2000; Petricek and Dusek, 2000)'
_computing_molecular_graphics            ?
_computing_publication_material         
 '(Jana2000; Petricek and Dusek, 2000)'

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label                                            
 _atom_site_type_symbol                                      
 _atom_site_adp_type                                         
 _atom_site_fract_x                                          
 _atom_site_fract_y                                          
 _atom_site_fract_z                                          
 _atom_site_U_iso_or_equiv                                   
 _atom_site_symmetry_multiplicity                            
 _atom_site_occupancy                                        
 _atom_site_calc_flag                                        
 _atom_site_refinement_flags                                 
 _atom_site_disorder_assembly                                
 _atom_site_disorder_group                                   
  Zn1 Zn Uani 0.18572(6) 0.7581(14) 0 0.0161(5) 4 1 d . . .
  Zn2 Zn Uani 0.0860(2) 0.5470(7) 0.498(6) 0.0205(10) 4 1 d . . .
  Zn3 Zn Uani 0.46623(6) 0.2499(11) 0.495(3) 0.0162(3) 4 1 d . . .
  Zn4 Zn Uani 0.4203(2) -0.0464(5) 0.003(6) 0.0121(8) 4 1 d . . .
  Cs1 Cs Uani 0.2514(5) 0.2584(18) -0.127(2) 0.032(3) 4 1 d . . .

loop_
 _atom_site_aniso_label                                      
 _atom_site_aniso_type_symbol                                
 _atom_site_aniso_U_11                                       
 _atom_site_aniso_U_22                                       
 _atom_site_aniso_U_33                                       
 _atom_site_aniso_U_12                                       
 _atom_site_aniso_U_13                                       
 _atom_site_aniso_U_23                                       
 Zn1 Zn 0.0127(4) 0.0235(14) 0.0120(6) 0.0026(14) 0.0007(18) 0.000(8)
 Zn2 Zn 0.0146(14) 0.036(2) 0.011(2) -0.0070(10) 0.000(5) 0.000(5)
 Zn3 Zn 0.0219(5) 0.0148(5) 0.0120(6) 0.007(2) 0.0001(18) 0.000(7)
 Zn4 Zn 0.0178(12) 0.0053(11) 0.0131(19) -0.0022(9) -0.001(5) 0.001(4)
 Cs1 Cs 0.0142(17) 0.0165(19) 0.066(7) 0.001(4) -0.012(4) -0.004(5)


loop_
 _atom_site_Fourier_wave_vector_seq_id                       
 _atom_site_Fourier_wave_vector_x                            
 _atom_site_Fourier_wave_vector_y                            
 _atom_site_Fourier_wave_vector_z                            
 1   0.00000   0.00000   0.27550


loop_
 _atom_site_occ_Fourier_atom_site_label                      
 _atom_site_occ_Fourier_wave_vector_seq_id                   
 _atom_site_occ_Fourier_param_cos                            
 _atom_site_occ_Fourier_param_sin                            
 Cs1    1   0.25(2)             0


loop_
 _atom_site_displace_Fourier_atom_site_label                 
 _atom_site_displace_Fourier_axis                            
 _atom_site_displace_Fourier_wave_vector_seq_id              
 _atom_site_displace_Fourier_param_cos                       
 _atom_site_displace_Fourier_param_sin                       
 Cs1  x  1     0                0.0041(13)
 Cs1  y  1     0                0
 Cs1  z  1     0                0.055(13)

#=======================================================================
