<i>catena</i>-Poly[[[diaquacobalt(II)]-bis{μ-2-[3-(4-carboxylatophenyl)pyridin-1-ium-1-yl]acetato}] dihydrate]
Gao, Wei; Zhang, Xiu-Mei; Acta Crystallographica Section E 69 (2013) m252–; doi:10.1107/S1600536813008933

data_2237752
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquacobalt(II)]-bis{\m-2-[3-(4-carboxylatophenyl)pyridin-1-ium-1-yl]acetato}]
 dihydrate]
;
_journal_coeditor_code           BG2502
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m252
_journal_paper_doi               10.1107/S1600536813008933
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C14 H10 N O4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C28 H24 Co N2 O10, 2(H2 O)'
_chemical_formula_sum            'C28 H28 Co N2 O12'
_chemical_formula_weight         643.45
_chemical_name_systematic
'<i>catena</i>-Poly[[[diaquacobalt(II)]-bis{\m-2-[3-(4-carboxylatophenyl)pyridin-1-ium-1-yl]acetato}] dihydrate]'
_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                88.7690(10)
_cell_angle_beta                 81.6810(10)
_cell_angle_gamma                83.9200(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5943(3)
_cell_length_b                   7.9123(3)
_cell_length_c                   10.7673(4)
_cell_measurement_temperature    296(2)
_cell_volume                     636.57(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7933
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.9287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2477
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0573P)^2^+0.4307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                2449
_reflns_number_total             2477
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2502.cif
_cod_data_source_block           I
_cod_database_code               2237752
_cod_database_fobs_code          2237752