Poly[aqua{μ~3~-5-[(pyridin-2-ylmethyl)amino]isophthalato-κ^5^<i>N</i>,<i>N</i>':<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^}cobalt(II)]
Zhu, Xiao-Hong; Cheng, Xiao-Chun; Acta Crystallographica Section E 67 (2011) m1862–; doi:10.1107/S1600536811050318

data_2232904
_publ_section_title
;
 Poly[aqua{\m~3~-5-[(pyridin-2-ylmethyl)amino]isophthalato-\k^5^<i>N</i>,<i>N</i>':<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^}cobalt(II)]
;
_journal_coeditor_code           PV2477
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1862
_journal_paper_doi               10.1107/S1600536811050318
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C14 H10 N2 O4) (H2 O)] , 3.5H2 O'
_chemical_formula_moiety         'C14 H12 Co N2 O5 , 3.5(H2 O)'
_chemical_formula_sum            'C14 H19 Co N2 O8.5'
_chemical_formula_weight         410.24
_chemical_name_systematic
;
Poly[aqua{\m~3~-5-[(pyridin-2-ylmethyl)amino]isophthalato-
\k^5^<i>N</i>,<i>N</i>':<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^}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                 116.533(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0926(11)
_cell_length_b                   9.8735(10)
_cell_length_c                   17.4317(15)
_cell_measurement_reflns_used    6314
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.44
_cell_volume                     1708.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11993
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.8211
_exptl_absorpt_correction_T_min  0.8211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0407P)^2^+3.8921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                3809
_reflns_number_total             4259
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2477.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232904
_cod_database_fobs_code          2232904