Poly[[diaquabis[μ~4~-5-nitroisophthalato-κ^4^<i>O</i>^1^:<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^3'^]bis[μ~3~-pyridine-4-carboxylato-κ^3^<i>O</i>:<i>O</i>':<i>N</i>]tricobalt(II)] tetrahydrate]
Yin, Xia; Fan, Jun; Xin, Jingling; Zheng, Shengrun; Zhang, Weiguang; Acta Crystallographica Section E 68 (2012) m451–m452; doi:10.1107/S1600536812011269

data_2234486
_publ_section_title
;
 Poly[[diaquabis[\m~4~-5-nitroisophthalato-\k^4^<i>O</i>^1^:<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^3'^]bis[\m~3~-pyridine-4-carboxylato-\k^3^<i>O</i>:<i>O</i>':<i>N</i>]tricobalt(II)]
 tetrahydrate]
;
_journal_coeditor_code           ZL2461
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m451
_journal_page_last               m452
_journal_paper_doi               10.1107/S1600536812011269
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Co3 (C6 H4 N O2)2 (C8 H3 N O6)2 (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C28 H18 Co3 N4 O18, 4(H2 O)'
_chemical_formula_sum            'C28 H26 Co3 N4 O22'
_chemical_formula_weight         947.32
_chemical_name_systematic
;
Poly[[diaquabis[\m~4~-5-nitroisophthalato-
\k^4^<i>O</i>^1^:<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^3'^]bis[\m~3~-pyridine-4-
carboxylato-\k^3^<i>O</i>:<i>O</i>':<i>N</i>]tricobalt(II)] tetrahydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.74(3)
_cell_angle_beta                 88.64(3)
_cell_angle_gamma                73.68(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1890(18)
_cell_length_b                   9.3548(19)
_cell_length_c                   10.390(2)
_cell_measurement_reflns_used    3665
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.00
_cell_volume                     840.2(3)
_computing_cell_refinement       'APEX2 (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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4357
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.7877
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             479
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0397P)^2^+0.5850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                2667
_reflns_number_total             2976
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2461.cif
_cod_data_source_block           I
_cod_database_code               2234486
_cod_database_fobs_code          2234486