(BEDT-TFF)~3~[CuBr~2~Cl~2~]
Hebrard, S.; Bravic, G.; Gaultier, J.; Chasseau, D.; Kurmoo, M.; Kanazawa, D.; Day, P.; Acta Crystallographica Section C 50 (1994) 1892–1894; doi:10.1107/S0108270194005536

data_2010317
_publ_section_title
;
 (BEDT-TFF)~3~[CuBr~2~Cl~2~]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1892
_journal_page_last               1894
_journal_paper_doi               10.1107/S0108270194005536
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C30 H24 Br2 Cl2 Cu S24'
_chemical_formula_weight         1448.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 102.60(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   16.895(3)
_cell_length_b                   10.108(4)
_cell_length_c                   14.150(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25
_cell_measurement_theta_min      12
_cell_volume                     2358.3(12)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7988
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.434
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.04
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.9
_refine_diff_density_min         -0.8
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.95
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3853
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.8
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          3437
_reflns_number_total             5416
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1086.cif
_cod_data_source_block           mu1086a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.005F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2358(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010317