Raj Pal Sharma; Rajni Sharma; Ritu Bala; Miguel Quirós; Juan M. Salas; Journal of Coordination Chemistry 58 (2005) 1099–1104; doi:10.1080/00958970500138355

data_1101017
_journal_name_full               'Journal of Coordination Chemistry'
_journal_page_first              1099
_journal_page_last               1104
_journal_paper_doi               10.1080/00958970500138355
_journal_volume                  58
_journal_year                    2005
_chemical_formula_sum            'C8 H32 Cl2 Co2 N8 O6 S4'
_chemical_formula_weight         653.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.043(1)
_cell_angle_beta                 91.562(1)
_cell_angle_gamma                107.339(1)
_cell_formula_units_Z            1
_cell_length_a                   6.3067(4)
_cell_length_b                   7.7820(5)
_cell_length_c                   12.7658(8)
_cell_measurement_reflns_used    3923
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.80
_cell_volume                     586.80(6)
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4977
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         149
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.7919
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0300P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                1647
_reflns_number_total             1687
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               1101017