Single-crystal structure refinement of spinel-type CuCr~2~Se~4~
Okońska-Kozlowska, I.; Kopyczok, J.; Lutz, H. D.; Stingl, T.; Acta Crystallographica Section C 49 (1993) 1448–1449; doi:10.1107/S0108270193001945

data_2001431
_publ_section_title
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 Single-crystal structure refinement of spinel-type CuCr~2~Se~4~
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1448
_journal_page_last               1449
_journal_paper_doi               10.1107/S0108270193001945
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cr2 Cu Se4'
_chemical_formula_weight         483.38
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.337(6)
_cell_length_b                   10.337(6)
_cell_length_c                   10.337(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      17.9
_cell_volume                     1104.5(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            862
_diffrn_reflns_theta_max         39.75
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    33.58
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.81
_exptl_crystal_description       Pyramid-like
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.60
_refine_ls_extinction_coef       0.034(2)
_refine_ls_extinction_method     'Zachariasen, 1967; Larson, 1969'
_refine_ls_goodness_of_fit_obs   0.91
_refine_ls_number_parameters     10
_refine_ls_number_reflns         186
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sF^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          186
_reflns_number_total             197
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh1039.cif
_cod_data_source_block           sh1039a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\sF^2^]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\sF^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1104.4
_cod_database_code               2001431