Crystal structure of tetrakis(μ-2,4,6-trimethylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(nicotinamide-κ<i>N</i>^1^)copper(II)]
Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Özkaya, Safiye; Dilek, Nefise; Hökelek, Tuncer; Acta Crystallographica Section E 71 (2015) 989–992; doi:10.1107/S2056989015013882

data_2240963
_publ_section_title
;
 Crystal structure of
 tetrakis(\m-2,4,6-trimethylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(nicotinamide-\k<i>N</i>^1^)copper(II)]
;
_journal_coeditor_code           XU5858
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              989
_journal_page_last               992
_journal_paper_doi               10.1107/S2056989015013882
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu2 (C10 H11 O2)4 (C6 H6 N2 O)2]'
_chemical_formula_moiety         'C52 H56 Cu2 N4 O10'
_chemical_formula_sum            'C52 H56 Cu2 N4 O10'
_chemical_formula_weight         1024.11
_chemical_name_systematic
Tetrakis(\m-2,4,6-trimethylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(nicotinamide-\k<i>N</i>^1^)copper(II)]
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 98.204(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.9186(7)
_cell_length_b                   17.2843(5)
_cell_length_c                   10.7570(3)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.24
_cell_volume                     5137.7(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2012)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART BREEZE CCD'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            64770
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.273
_refine_ls_abs_structure_details
;
Flack (1983), 5232 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.488(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12762
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0515P)^2^+0.2754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                9682
_reflns_number_total             12762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5858sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2240963
_cod_database_fobs_code          2240963