Di-μ-nicotinamide-κ^2^<i>O</i>:<i>N</i>^1^;κ^2^<i>N</i>^1^:<i>O</i>-bis[aquabis(4-methoxybenzoato-κ<i>O</i>)copper(II)]
Hökelek, Tuncer; Süzen, Yasemin; Tercan, Barış; Tenlik, Erdinç; Necefoğlu, Hacali; Acta Crystallographica Section E 66 (2010) m807–m808; doi:10.1107/S1600536810022415

data_2226400
_publ_section_title
;
 Di-\m-nicotinamide-\k^2^<i>O</i>:<i>N</i>^1^;\k^2^<i>N</i>^1^:<i>O</i>-bis[aquabis(4-methoxybenzoato-\k<i>O</i>)copper(II)]
;
_journal_coeditor_code           CV2731
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m807
_journal_page_last               m808
_journal_paper_doi               10.1107/S1600536810022415
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C8 H7 O3)4 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C44 H44 Cu2 N4 O16'
_chemical_formula_sum            'C44 H44 Cu2 N4 O16'
_chemical_formula_weight         1011.93
_chemical_name_systematic
;
Di-\m-nicotinamide-\k^2^<i>O</i>:<i>N</i>^1^;\k^2^<i>N</i>^1^:<i>O</i>-
bis[aquabis(4-methoxybenzoato-\k<i>O</i>)copper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.847(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1707(3)
_cell_length_b                   8.4319(2)
_cell_length_c                   18.0225(3)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.67
_cell_volume                     2142.23(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20329
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.7811
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0384P)^2^+1.1134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                4813
_reflns_number_total             5403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2731.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226400
_cod_database_fobs_code          2226400