Poly[[diaquabis[μ~2~-2-(4-pyridinio)propane-1,3-dionato-κ^2^<i>O</i>:<i>O</i>']cobalt(II)] dinitrate]
Domasevitch, Konstantin V.; Acta Crystallographica Section C 64 (2008) m105–m107; doi:10.1107/S0108270108001054

data_2016525
_publ_section_title
;Poly[[diaquabis[\m~2~-2-(4-pyridinio)propane-1,3-dionato-\k^2^<i>O</i>:<i>O</i>']cobalt(II)]
 dinitrate]
;
_journal_coeditor_code           SU3015
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m105
_journal_page_last               m107
_journal_paper_doi               10.1107/S0108270108001054
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C8 H7 N1 O2)2 (H2 O1)2] , (N O3)2'
_chemical_formula_moiety         'C16 H18 Co N2 O6 2+ , 2N O3 -'
_chemical_formula_sum            'C16 H18 Co N4 O12'
_chemical_formula_weight         517.27
_chemical_name_systematic
;poly[[diaquabis[\m~2~-2-(4-pyridinio)propane-1,3-dionato-\k^2^O:O']cobalt(II)]
dinitrate]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.258(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6156(8)
_cell_length_b                   11.5530(9)
_cell_length_c                   11.8140(11)
_cell_measurement_reflns_used    3557
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.69
_cell_volume                     1033.24(17)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Version 1.700.00; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3557
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.8398
_exptl_absorpt_correction_T_min  0.8121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0772P)^2^+0.2103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                1908
_reflns_number_total             2235
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016525
_cod_database_fobs_code          2016525