Crystal structure of poly[{μ-<i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]oxalamide}-μ-oxalato-cobalt(II)]
Zou, Hengye; Qi, Yanjuan; Acta Crystallographica Section E 70 (2014) m307–m308; doi:10.1107/S1600536814015608

data_2239822
_publ_section_title
;
 Crystal structure of
 poly[{\m-<i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]oxalamide}-\m-oxalato-cobalt(II)]
;
_journal_coeditor_code           BT6986
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m307
_journal_page_last               m308
_journal_paper_doi               10.1107/S1600536814015608
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C2 O4) (C14 H14 N4 O2)]'
_chemical_formula_moiety         'C16 H14 Co N4 O6'
_chemical_formula_sum            'C16 H14 Co N4 O6'
_chemical_formula_weight         417.24
_chemical_name_systematic
Poly[{\m-<i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]oxalamide}-\m-oxalato-cobalt(II)]
_space_group_IT_number           14
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.322(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4143(12)
_cell_length_b                   24.421(4)
_cell_length_c                   9.2884(14)
_cell_measurement_reflns_used    4380
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      1.68
_cell_volume                     1752.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_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  0.0850
_diffrn_reflns_av_sigmaI/netI    0.1306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11121
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0591P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1488
_reflns_number_gt                2027
_reflns_number_total             4254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6986sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1752.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239822
_cod_database_fobs_code          2239822