Structure refinement of Cu~8~GeS~6~ using X-ray diffraction data from a multiple-twinned crystal
Onoda, Mitsuko; Chen, Xue-An; Kato, Katsuo; Sato, Akira; Wada, Hiroaki; Acta Crystallographica Section B 55 (1999) 721–725; doi:10.1107/S0108768199004541

data_2105672
_publ_section_title
;
 Structure refinement of Cu~8~GeS~6~ using X-ray diffraction data from
 a multiple-twinned crystal
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              721
_journal_page_last               725
_journal_paper_doi               10.1107/S0108768199004541
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Cu8 Ge S6'
_chemical_formula_weight         773.27
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_type_scat_source
;International Tables for X-ray Crystallography (1974, Vol. IV, Tables
2.2B and 2.3.1)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.642(4)
_cell_formula_units_Z            4
_cell_length_a                   9.9073(3)
_cell_length_b                   9.9073
_cell_length_c                   9.8703(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      15
_cell_volume                     968.75(5)
_computing_structure_refinement  'FMLSM V.3.20 (Kato, 1998)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .70930
_diffrn_reflns_av_R_equivalents  .054
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9341
_diffrn_reflns_theta_max         34.76
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    21.70
_exptl_absorpt_correction_T_max  .23
_exptl_absorpt_correction_T_min  .10
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            Gray
_exptl_crystal_density_diffrn    5.358
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate-like
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_refine_ls_extinction_method     none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .087
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .094
_reflns_number_observed          1805
_reflns_number_total             9341
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            oh0067.cif
_cod_data_source_block           Cu8GeS6-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        968.70(10)
_cod_database_code               2105672