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_4338588
_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
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_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_moiety         'Co Cr2 Se4'
_chemical_formula_sum            'Co Cr2 Se4'
_chemical_formula_weight         478.77
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.089(5)
_cell_length_b                   3.5919(16)
_cell_length_c                   6.223(2)
_cell_measurement_temperature    293(2)
_cell_volume                     256.73(19)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1227
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    35.532
_exptl_absorpt_correction_T_max  0.3637
_exptl_absorpt_correction_T_min  0.0977
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.037
_refine_diff_density_max         2.885
_refine_diff_density_min         -2.578
_refine_diff_density_rms         0.501
_refine_ls_extinction_coef       0.008(4)
_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   1.145
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0723
_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^)+(0.1165P)^2^+1.0872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                270
_reflns_number_total             391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900264x_si_002.cif
_cod_data_source_block           mozs086
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        256.72(18)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4338588