High-Temperature Order-Disorder Transition in CoCr~2~Se~4~ and Trapping Co Disorder in Monoclinic CoCr~2~Se~4~: Structural Features of Cu~1-x~Co~x~Cr~2~Se~4~ Phases
Svitlyk, Volodymyr; Mozharivskyj, Yurij; Inorganic chemistry 48 (2009) 5296–5302; doi:10.1021/ic900264x

data_4302346
_publ_section_title
;
 High-Temperature Order-Disorder Transition in CoCr~2~Se~4~ and
 Trapping Co Disorder in Monoclinic CoCr~2~Se~4~: Structural
 Features of Cu~1-x~Co~x~Cr~2~Se~4~ Phases
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5296
_journal_page_last               5302
_journal_paper_doi               10.1021/ic900264x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Co0.2 Cr2 Cu0.8 Se4'
_chemical_formula_weight         482.46
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.331(3)
_cell_length_b                   10.331(3)
_cell_length_c                   10.331(3)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      3.42
_cell_volume                     1102.6(6)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Red32
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2398
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    33.771
_exptl_absorpt_correction_T_max  0.4139
_exptl_absorpt_correction_T_min  0.1264
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-red
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1701
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.634
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00015(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         88
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                75
_reflns_number_total             88
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338589
_cod_data_source_file            ic900264x_si_002_3.cif
_cod_data_source_block           mozs087
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 
;
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Co0.20 Cr2 Cu0.80 Se4'
_cod_database_code               4302346