Bis[tetraaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)] hexaaquacobalt(II) bis[3,5-bis(carboxylatomethoxy)benzoate] tetrahydrate
Song, Hui-Ying; Wang, Xiao-Juan; Qiu, Shi-Zhen; Feng, Yun-Long; Acta Crystallographica Section E 66 (2010) m1577–m1578; doi:10.1107/S1600536810046386

data_2228590
_publ_section_title
;
 Bis[tetraaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]
 hexaaquacobalt(II) bis[3,5-bis(carboxylatomethoxy)benzoate]
 tetrahydrate
;
_journal_coeditor_code           WM2426
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1577
_journal_page_last               m1578
_journal_paper_doi               10.1107/S1600536810046386
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Co (C12 H8 N2) (H2 O)4]2 [Co (H2 O)6] (C11 H7 O8)2, 4H2 O'
_chemical_formula_moiety
'2(C12 H16 Co1 N2 O4 2+), H12 Co1 O6 2+, 2(C11 H7 O8 3-), 4(H2 O)'
_chemical_formula_sum            'C46 H66 Co3 N4 O34'
_chemical_formula_weight         1395.82
_chemical_name_systematic
;
Bis[tetraaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]
hexaaquacobalt(II) bis[3,5-bis(carboxylatomethoxy)benzoate] tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.0630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.09240(10)
_cell_length_b                   20.3779(4)
_cell_length_c                   20.1810(3)
_cell_measurement_reflns_used    3158
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.43
_cell_volume                     2880.31(8)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21923
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  .933
_exptl_absorpt_correction_T_min  .839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          .218
_exptl_crystal_size_mid          .153
_exptl_crystal_size_min          .072
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5080
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0472P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                3751
_reflns_number_total             5080
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2426.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228590
_cod_database_fobs_code          2228590