Synthesis, X-ray crystal structures and properties of chromium complexes with semiquinonate and catecholate
Chang, Ho-Chol; Ishii, Tomohiko; Kondo, Mitsuru; Kitagawa, Susumu; Journal of the Chemical Society, Dalton Transactions  (1999) 2467–; doi:10.1039/a902162k

data_7027394
_publ_section_title
;
 Synthesis, X-ray crystal structures and properties of chromium complexes
 with semiquinonate and catecholate
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2467
_journal_paper_doi               10.1039/a902162k
_journal_year                    1999
_chemical_formula_sum            'C30 H16 Br12 Cl4 Cr O6 Se4'
_chemical_formula_weight         1940.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Thu Nov  5 16:26:25 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                111.43(4)
_cell_angle_beta                 109.39(4)
_cell_angle_gamma                83.91(4)
_cell_formula_units_Z            2
_cell_length_a                   13.523(6)
_cell_length_b                   16.177(8)
_cell_length_c                   12.406(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      12.0
_cell_volume                     2383(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05585
_diffrn_orient_matrix_UB_12      -0.04509
_diffrn_orient_matrix_UB_13      0.00854
_diffrn_orient_matrix_UB_21      0.03725
_diffrn_orient_matrix_UB_22      0.02359
_diffrn_orient_matrix_UB_23      -0.04046
_diffrn_orient_matrix_UB_31      0.04052
_diffrn_orient_matrix_UB_32      0.04269
_diffrn_orient_matrix_UB_33      0.08139
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_av_sigmaI/netI    0.183
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10417
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        -5.37
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.653
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1784.00
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.976
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     460
_refine_ls_number_reflns         3232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00009|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                3232
_reflns_number_total             9953
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            902162ksup1.cif
_cod_data_source_block           4b
_cod_original_cell_volume        2382(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H16 Br12 Cl4 Cr O6 Se4 '
_cod_database_code               7027394