Bis(μ-4-formylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(4-formylbenzoato-κ^2^<i>O</i>,<i>O</i>')bis(isonicotinamide-κ<i>N</i>^1^)copper(II)]
Sertçelik, Mustafa; Çaylak Delibaş, Nagihan; Necefoğlu, Hacali; Hökelek, Tuncer; Acta Crystallographica Section E 69 (2013) m290–m291; doi:10.1107/S1600536813010908

data_2238075
_publ_section_title
;
 Bis(\m-4-formylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(4-formylbenzoato-\k^2^<i>O</i>,<i>O</i>')bis(isonicotinamide-\k<i>N</i>^1^)copper(II)]
;
_journal_coeditor_code           WM2735
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m290
_journal_page_last               m291
_journal_paper_doi               10.1107/S1600536813010908
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 (C8 H5 O3)4 (C6 H6 N2 O)4]'
_chemical_formula_moiety         'C56 H44 Cu2 N8 O16'
_chemical_formula_sum            'C56 H44 Cu2 N8 O16'
_chemical_formula_weight         1212.09
_chemical_name_systematic
Bis(\m-4-formylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(4-formylbenzoato-\k^2^<i>O</i>,<i>O</i>')bis(isonicotinamide-\k<i>N</i>^1^)copper(II)]
_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                87.876(3)
_cell_angle_beta                 83.483(3)
_cell_angle_gamma                74.566(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6462(2)
_cell_length_b                   11.6709(3)
_cell_length_c                   13.4339(4)
_cell_measurement_reflns_used    6407
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.36
_cell_volume                     1298.24(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.1891
_diffrn_reflns_av_sigmaI/netI    0.1396
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19200
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6198
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0776
_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^)+(0.0760P)^2^+1.1530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                4412
_reflns_number_total             6198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2735.cif
_cod_data_source_block           I
_cod_database_code               2238075
_cod_database_fobs_code          2238075