Poly[(μ~3~-pyridine-4-carboxylato-κ^3^<i>O</i>:<i>O</i>':<i>N</i>)(pyridin-1-ium-4-carboxylato-κ<i>O</i>)(thiocyanato-κ<i>N</i>)cobalt(II)]
Neumann, Tristan; Werner, Julia; Jess, Inke; Näther, Christian; Acta Crystallographica Section E 68 (2012) m1435–; doi:10.1107/S1600536812044431

data_2237059
_publ_section_title
;
 Poly[(\m~3~-pyridine-4-carboxylato-\k^3^<i>O</i>:<i>O</i>':<i>N</i>)(pyridin-1-ium-4-carboxylato-\k<i>O</i>)(thiocyanato-\k<i>N</i>)cobalt(II)]
;
_journal_coeditor_code           WM2684
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1435
_journal_paper_doi               10.1107/S1600536812044431
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C6 H5 N O2) (N C S) (C6 H4 N O2)]'
_chemical_formula_moiety         'C13 H9 Co N3 O4 S'
_chemical_formula_sum            'C13 H9 Co N3 O4 S'
_chemical_formula_weight         362.22
_chemical_name_systematic
;
Poly[(\m~3~-pyridine-4-carboxylato-\k^3^<i>O</i>:<i>O</i>':<i>N</i>)(pyridin-
1-ium-4-carboxylato-\k<i>O</i>)(thiocyanato-\k<i>N</i>)cobalt(II)]
;
_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                 95.740(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7857(7)
_cell_length_b                   13.5401(8)
_cell_length_c                   12.2054(9)
_cell_measurement_reflns_used    12489
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.25
_cell_volume                     1444.67(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2008)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2011)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       '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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12489
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE and X-RED32; Stoe & Cie, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0434P)^2^+0.6890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                2353
_reflns_number_total             2844
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2684.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237059
_cod_database_fobs_code          2237059