<i>catena</i>-Poly[[bis(3-carboxy-5-nitrobenzoato-κ<i>O</i>^1^)copper(II)]-μ-1,3-di-4-pyridylpropane-κ^2^<i>N</i>:<i>N</i>']
Sposato, Laura K.; LaDuca, Robert L.; Acta Crystallographica Section E 65 (2009) m1082–; doi:10.1107/S1600536809031821

data_2223212
_publ_section_title
<i>catena</i>-Poly[[bis(3-carboxy-5-nitrobenzoato-\k<i>O</i>^1^)copper(II)]-\m-1,3-di-4-pyridylpropane-\k^2^<i>N</i>:<i>N</i>']
_journal_coeditor_code           TK2526
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1082
_journal_paper_doi               10.1107/S1600536809031821
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C8 H4 N O6)2 (C13 H14 N2)]'
_chemical_formula_moiety         'C29 H22 Cu N4 O12'
_chemical_formula_sum            'C29 H22 Cu N4 O12'
_chemical_formula_weight         682.05
_chemical_name_systematic
;<i>catena</i>-Poly[[bis(3-carboxy-5-nitrobenzoato-\k<i>O</i>^1^)copper(II)]-\m-
1,3-di-4-pyridylpropane-\k^2^<i>N</i>:<i>N</i>']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 115.865(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.2976(8)
_cell_length_b                   5.3702(2)
_cell_length_c                   21.3122(7)
_cell_measurement_reflns_used    10349
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      1.8
_cell_volume                     2605.29(16)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    '<i>CrystalMaker</i> (Palmer, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w and \f'
_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  0.032
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10349
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.4
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max_lt       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^)+(0.0535P)^2^+8.8582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.108
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                2087
_reflns_number_total             2401
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2526.cif
_cod_data_source_block           I
_cod_original_cell_volume        2605.29(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223212
_cod_database_fobs_code          2223212