Tetrakis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>^1^)zinc(II)]
Necefoğlu, Hacali; Çimen, Efdal; Tercan, Barış; Dal, Hakan; Hökelek, Tuncer; Acta Crystallographica Section E 66 (2010) m485–m486; doi:10.1107/S1600536810011517

data_2225728
_publ_section_title
;
 Tetrakis(\m-4-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-diethylnicotinamide-\k<i>N</i>^1^)zinc(II)]
;
_journal_coeditor_code           XU2740
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m485
_journal_page_last               m486
_journal_paper_doi               10.1107/S1600536810011517
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn2 (C8 H7 O2)4 (C10 H14 N2 O)2]'
_chemical_formula_moiety         'C52 H56 N4 O10 Zn2'
_chemical_formula_sum            'C52 H56 N4 O10 Zn2'
_chemical_formula_weight         1027.82
_chemical_name_systematic
;
Tetrakis(\m-4-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-
diethylnicotinamide-\k<i>N</i>^1^)zinc(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                97.346(3)
_cell_angle_beta                 93.525(3)
_cell_angle_gamma                106.342(5)
_cell_formula_units_Z            1
_cell_length_a                   9.8603(2)
_cell_length_b                   10.5272(2)
_cell_length_c                   12.3514(3)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.43
_cell_volume                     1213.78(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) 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 0.987
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22051
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.6982
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0311P)^2^+0.5069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                5604
_reflns_number_total             6067
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2740.cif
_cod_data_source_block           I
_cod_database_code               2225728
_cod_database_fobs_code          2225728