Diaquabis[1,2-bis(pyridin-4-yl)ethene]bis[2-(4-carboxyphenyl)acetato]cobalt(II)
Yu, Wei-Hua; Liu, Jian-Lan; Ren, Xiao-Ming; Acta Crystallographica Section E 67 (2011) m999–; doi:10.1107/S1600536811024755

data_2230725
_publ_section_title
;
 Diaquabis[1,2-bis(pyridin-4-yl)ethene]bis[2-(4-carboxyphenyl)acetato]cobalt(II)
;
_journal_coeditor_code           IM2300
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m999
_journal_paper_doi               10.1107/S1600536811024755
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C9 H7 O4)2 (C12 H10 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C42 H38 Co N4 O10'
_chemical_formula_sum            'C42 H38 Co N4 O10'
_chemical_formula_weight         817.69
_chemical_name_systematic
;
Diaquabis[1,2-bis(pyridin-4-yl)ethene]bis[2-(4-
carboxylphenyl)acetato]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                 98.999(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.349(5)
_cell_length_b                   5.6522(12)
_cell_length_c                   15.659(4)
_cell_measurement_reflns_used    870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.08
_cell_measurement_theta_min      2.634
_cell_volume                     1866.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9499
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0400P)^2^+0.4400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                2640
_reflns_number_total             3635
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2300.cif
_cod_data_source_block           I
_cod_original_cell_volume        1866.3(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230725
_cod_database_fobs_code          2230725