<i>catena</i>-Poly[[tetra-μ-benzoato-κ^8^<i>O</i>:<i>O</i>'-dicopper(II)]-μ-[<i>N</i>-(pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>'-[dibenzoato-κ^2^<i>O</i>-copper(II)]-μ-[<i>N</i>-(pyridin-4-yl)nicotinamide]-κ^2^<i>N</i>:<i>N</i>']
Kraft, Peter E.; LaDuca, Robert L.; Acta Crystallographica Section E 68 (2012) m1049–m1050; doi:10.1107/S1600536812030437

data_2235843
_publ_section_title
;
 <i>catena</i>-Poly[[tetra-\m-benzoato-\k^8^<i>O</i>:<i>O</i>'-dicopper(II)]-\m-[<i>N</i>-(pyridin-4-yl)nicotinamide]-\k^2^<i>N</i>:<i>N</i>'-[dibenzoato-\k^2^<i>O</i>-copper(II)]-\m-[<i>N</i>-(pyridin-4-yl)nicotinamide]-\k^2^<i>N</i>:<i>N</i>']
;
_journal_coeditor_code           HB6888
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1049
_journal_page_last               m1050
_journal_paper_doi               10.1107/S1600536812030437
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu3 (C7 H5 O2)6 (C11 H9 N3 O)2]'
_chemical_formula_moiety         'C64 H48 Cu3 N6 O14'
_chemical_formula_sum            'C64 H48 Cu3 N6 O14'
_chemical_formula_weight         1315.70
_chemical_name_systematic
;
<i>catena</i>-Poly[[tetra-\m-benzoato-\k^8^<i>O</i>:<i>O</i>'-dicopper(II)]-
\m-[<i>N</i>-(pyridin-4-yl)nicotinamide]-\k^2^<i>N</i>:<i>N</i>'-
[dibenzoato-\k^2^<i>O</i>-copper(II)]-\m-[<i>N</i>-
(pyridin-4-yl)nicotinamide]-\k^2^<i>N</i>:<i>N</i>']
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.4710(10)
_cell_angle_beta                 75.8040(10)
_cell_angle_gamma                75.0070(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9183(7)
_cell_length_b                   11.3348(9)
_cell_length_c                   15.5534(12)
_cell_measurement_reflns_used    24050
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.86
_cell_volume                     1472.1(2)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    '<i>Crystal Maker</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 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w-\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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24050
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.8031
_exptl_absorpt_correction_T_min  0.7248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             673
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5372
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0281P)^2^+1.0621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                4042
_reflns_number_total             5372
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6888.cif
_cod_data_source_block           I
_cod_database_code               2235843
_cod_database_fobs_code          2235843