Crystal structure of bis(2,2'-bipyridyl-N,N')-(2,2'-diphenyldicarboxylato-O,O')cobalt(II) dihydrate, Co(C10H8N2)2(C14H8O4) · 2H2O
Qiao-Chu Zhang; Xi-Yuan Yan; Mu-Wang Chen; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 174–; doi:

data_8102386
_publ_section_title
;
 Crystal structure of
 bis(2,2'-bipyridyl-N,N')-(2,2'-diphenyldicarboxylato-O,O')cobalt(II)
 dihydrate, Co(C10H8N2)2(C14H8O4) &#x00B7; 2H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              174
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C34 H28 Co N4 O6'
_chemical_formula_sum            'C34 H28 Co N4 O6'
_chemical_formula_weight         647.53
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.665(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.838(6)
_cell_length_b                   8.0227(12)
_cell_length_c                   20.319(3)
_cell_measurement_reflns_used    2059
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.213
_cell_measurement_theta_min      2.530
_cell_volume                     6032.6(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  'SHELXL-97 '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.1789
_diffrn_reflns_av_sigmaI/netI    0.1549
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15421
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.8600
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                3108
_reflns_number_total             5326
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-2478.cff
_cod_data_source_block           ljl
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8102386