Bis(isonicotinamide-κ<i>N</i>^1^)bis(4-methylbenzoato-κ<i>O</i>)copper(II) dihydrate
Hökelek, Tuncer; Saka, Güner; Tercan, Barış; Çimen, Efdal; Necefoğlu, Hacali; Acta Crystallographica Section E 66 (2010) m955–m956; doi:10.1107/S1600536810028060

data_2227092
_publ_section_title
;
 Bis(isonicotinamide-\k<i>N</i>^1^)bis(4-methylbenzoato-\k<i>O</i>)copper(II)
 dihydrate
;
_journal_coeditor_code           SU2197
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m955
_journal_page_last               m956
_journal_paper_doi               10.1107/S1600536810028060
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C8 H7 O2)2 (C6 H6 N2 O)2], 2H2 O'
_chemical_formula_moiety         'C28 H26 Cu N4 O6, 2(H2 O)'
_chemical_formula_sum            'C28 H30 Cu N4 O8'
_chemical_formula_weight         614.11
_chemical_name_systematic
;
Bis(isonicotinamide-\k<i>N</i>^1^)bis(4-methylbenzoato-\k<i>O</i>)copper(II)
dihydrate
;
_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                 95.906(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7138(2)
_cell_length_b                   18.9948(4)
_cell_length_c                   11.9671(3)
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.74
_cell_volume                     1291.93(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, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'Bruker Kappa APEXII CCD area-detector diffractometer'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11754
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_correction_T_min  0.7629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0303P)^2^+1.1079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                2637
_reflns_number_total             3199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2197.cif
_cod_data_source_block           I
_cod_original_cell_volume        1291.92(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227092
_cod_database_fobs_code          2227092