Poly[[tris(<i>N</i>,<i>N</i>-dimethylformamide)(μ~4~-5-nitroisophthalato)(μ~3~-5-nitroisophthalato)dicobalt(II)] <i>N</i>,<i>N</i>-dimethylformamide monosolvate]
Su, Meng; Huang, Zhan-Dong; Sun, Huang; Yang, Guang; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1220–m1221; doi:10.1107/S1600536810035270

data_2227229
_publ_section_title
;
 Poly[[tris(<i>N</i>,<i>N</i>-dimethylformamide)(\m~4~-5-nitroisophthalato)(\m~3~-5-nitroisophthalato)dicobalt(II)]
 <i>N</i>,<i>N</i>-dimethylformamide monosolvate]
;
_journal_coeditor_code           BT5344
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1220
_journal_page_last               m1221
_journal_paper_doi               10.1107/S1600536810035270
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co2 (C3 H7 N O)3 (C8 H3 N O6)2], C3 H7 N O'
_chemical_formula_moiety         'C25 H27 Co2 N5 O15, C3 H7 N O'
_chemical_formula_sum            'C28 H34 Co2 N6 O16'
_chemical_formula_weight         828.47
_chemical_name_systematic
;
Poly[[tris(<i>N</i>,<i>N</i>-dimethylformamide)(\m~4~-5-\
nitroisophthalato)(\m~3~-5-nitroisophthalato)dicobalt(II)]
<i>N</i>,<i>N</i>-dimethylformamide monosolvate]
;
_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                 92.910(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0833(12)
_cell_length_b                   17.0887(19)
_cell_length_c                   21.074(2)
_cell_measurement_reflns_used    1014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.3
_cell_volume                     3626.6(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'OLEX (Dolomanov <i>et al.</i>, 2003) and X-SEED (Barbour, 2001)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\w 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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21143
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7876
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          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^)+(0.0741P)^2^+0.1674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                5128
_reflns_number_total             7876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5344.cif
_cod_data_source_block           I
_cod_original_cell_volume        3626.7(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227229
_cod_database_fobs_code          2227229