Aquabis(4-chlorobenzoato)-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-bis(pyridine-κ<i>N</i>)cobalt(II)
Chen, Ya-Li; Zhang, Chun-E; Fei, Peng; Deng, Chao; Su, Bi-Tao; Acta Crystallographica Section E 69 (2013) m210–; doi:10.1107/S1600536813006752

data_2237644
_publ_section_title
;
 Aquabis(4-chlorobenzoato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-bis(pyridine-\k<i>N</i>)cobalt(II)
;
_journal_coeditor_code           HY2620
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m210
_journal_paper_doi               10.1107/S1600536813006752
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C7 H4 Cl O2)2 (C5 H5 N)2 (H2 O)]'
_chemical_formula_moiety         'C24 H20 Cl2 Co N2 O5'
_chemical_formula_sum            'C24 H20 Cl2 Co N2 O5'
_chemical_formula_weight         546.25
_chemical_name_systematic
Aquabis(4-chlorobenzoato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-bis(pyridine-\k<i>N</i>)cobalt(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.682(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1157(8)
_cell_length_b                   5.8696(3)
_cell_length_c                   28.5419(9)
_cell_measurement_reflns_used    6935
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.41
_cell_volume                     2384.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15626
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.8277
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+2.9673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                3590
_reflns_number_total             4175
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2620.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237644
_cod_database_fobs_code          2237644