Poly[dinitrato[μ~3~-2,4,6-tris(4-pyridyl)-1,3,5-triazine]cobalt(II)]
Wang, Ya-Ping; Zhang, Ning; He, Xiang; Shao, Min; Li, Ming-Xing; Acta Crystallographica Section E 67 (2011) m751–; doi:10.1107/S1600536811017661

data_2230498
_publ_section_title
;
 Poly[dinitrato[\m~3~-2,4,6-tris(4-pyridyl)-1,3,5-triazine]cobalt(II)]
;
_journal_coeditor_code           TK2740
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m751
_journal_paper_doi               10.1107/S1600536811017661
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (N O3)2 (C18 H12 N6)]'
_chemical_formula_moiety         'C18 H12 Co N8 O6'
_chemical_formula_sum            'C18 H12 Co N8 O6'
_chemical_formula_weight         495.29
_chemical_name_systematic
;
Poly[dinitrato[\m~3~-2,4,6-tris(4-pyridyl)-1,3,5-triazine]cobalt(II)]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.193(3)
_cell_length_b                   9.8005(11)
_cell_length_c                   16.2950(18)
_cell_measurement_reflns_used    4158
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.50
_cell_volume                     4183.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20432
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0467P)^2^+3.8374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                2756
_reflns_number_total             3710
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk2740.cif
_cod_data_source_block           I
_cod_database_code               2230498
_cod_database_fobs_code          2230498