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_7027392
_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            'C34 H16 Cl12 Co Cr O6'
_chemical_formula_weight         1056.86
_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 Mar 11 14:41:45 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                104.95(2)
_cell_angle_beta                 112.45(2)
_cell_angle_gamma                81.65(2)
_cell_formula_units_Z            2
_cell_length_a                   13.961(3)
_cell_length_b                   14.297(3)
_cell_length_c                   10.950(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.3
_cell_volume                     1948.9(10)
_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      -0.06770
_diffrn_orient_matrix_UB_12      -0.02848
_diffrn_orient_matrix_UB_13      -0.02290
_diffrn_orient_matrix_UB_21      0.03781
_diffrn_orient_matrix_UB_22      -0.06107
_diffrn_orient_matrix_UB_23      0.02578
_diffrn_orient_matrix_UB_31      0.00323
_diffrn_orient_matrix_UB_32      0.02675
_diffrn_orient_matrix_UB_33      0.09528
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.124
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9316
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        -2.51
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1046.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       0.0039(5)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.478
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     488
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0417
_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          0.0450
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                4538
_reflns_number_total             8945
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            902162ksup1.cif
_cod_data_source_block           2a
_cod_original_cell_volume        1948(1)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34 H16 Cl12 Co Cr O6 '
_cod_database_code               7027392