Structures and phase transitions of the <i>A</i>~7~PSe~6~ (<i>A</i> = Ag, Cu) argyrodite-type ionic conductors. III. α-Cu~7~PSe~6~
Gaudin, E.; Petricek, V.; Boucher, F.; Taulelle, F.; Evain, M.; Acta Crystallographica Section B 56 (2000) 972–979; doi:10.1107/S0108768100010260

data_2102192
_publ_section_title
;
 Structures and phase transitions of the <i>A</i>~7~PSe~6~ (<i>A</i> =
 Ag, Cu) argyrodite-type ionic conductors. III. \a-Cu~7~PSe~6~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              972
_journal_page_last               979
_journal_paper_doi               10.1107/S0108768100010260
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Cu7 P Se6'
_chemical_formula_weight         949.6
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3179(4)
_cell_length_b                   7.1112(2)
_cell_length_c                   10.1023(3)
_cell_volume                     1028.59(5)
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    352.9
_exptl_absorpt_correction_T_max  0.1447
_exptl_absorpt_correction_T_min  0.0527
_exptl_absorpt_correction_type   sphere
_exptl_crystal_density_diffrn    6.117
_exptl_crystal_F_000             1688
_refine_diff_density_max         2.30
_refine_diff_density_min         -2.02
_refine_ls_extinction_coef       0.018565
_refine_ls_extinction_method     'B-C type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_obs   0.62
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_number_parameters     127
_refine_ls_number_reflns         29369
_refine_ls_R_factor_all          0.2954
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.0044
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0804
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_observed          3714
_reflns_number_total             29369
_reflns_observed_criterion       3
_cod_data_source_file            lc0028.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'Cu7 P1 Se6'
_cod_database_code               2102192