Tris(<i>O</i>,<i>O</i>'-dicyclohexyl dithiophosphato-<i>S</i>,<i>S</i>')chromium(III)
Xiong, R.-G.; You, X.-Z.; Huang, X.-Y.; Acta Crystallographica Section C 51 (1995) 2484–2486; doi:10.1107/S0108270195007323

data_2004278
_publ_section_title
;
 Tris(<i>O</i>,<i>O</i>'-dicyclohexyl
 dithiophosphato-<i>S</i>,<i>S</i>')chromium(III)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2484
_journal_page_last               2486
_journal_paper_doi               10.1107/S0108270195007323
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C36 H66 Cr O6 P3 S6'
_chemical_formula_weight         932.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 100.92(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.578(3)
_cell_length_b                   10.193(8)
_cell_length_c                   31.574(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.80
_cell_measurement_theta_min      13.95
_cell_volume                     5239(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            10125
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -5.2
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9481
_exptl_absorpt_correction_type
'empirical (Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.49
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5626
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          5626
_reflns_number_total             9766
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1031.cif
_cod_data_source_block           kh1031a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004278