Bis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[aqua(4-methylbenzoato-κ^2^<i>O</i>,O')zinc(II)]–bis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(4-methylbenzoato-κ<i>O</i>)(nicotinamide-κ<i>N</i>)zinc(II)]–water (1/1/2)
Hökelek, Tuncer; Ermiş, Emel; Tercan, Barış; Çimen, Efdal; Necefoğlu, Hacali; Acta Crystallographica Section E 66 (2010) m841–m842; doi:10.1107/S1600536810022476

data_2226726
_publ_section_title
;
 Bis(\m-4-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[aqua(4-methylbenzoato-\k^2^<i>O</i>,O')zinc(II)]--bis(\m-4-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(4-methylbenzoato-\k<i>O</i>)(nicotinamide-\k<i>N</i>)zinc(II)]--water
 (1/1/2)
;
_journal_coeditor_code           XU2762
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m841
_journal_page_last               m842
_journal_paper_doi               10.1107/S1600536810022476
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Zn2 (C8 H7 O2)4 (H2 O1)2], [Zn2 (C8 H7 O2)4 (C6 H6 N2 O)2], 2H2 O'
_chemical_formula_moiety         'C44 H40 N4 O10 Zn2, C32 H32 O10 Zn2, 2(H2 O)'
_chemical_formula_sum            'C76 H76 N4 O22 Zn4'
_chemical_formula_weight         1658.97
_chemical_name_systematic
;
Bis(\m-4-methylbenzoato-\k^2^<i>O</i>:<i>O</i>')bis[aqua(4-methylbenzoato-
\k^2^<i>O</i>,O')zinc(II)]--bis(\m-4-methylbenzoato-
\k^2^<i>O</i>:<i>O</i>')bis[(4-methylbenzoato-\k<i>O</i>)(nicotinamide-
\k<i>N</i>)zinc(II)]--water (1/1/2)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 98.7080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.7038(3)
_cell_length_b                   12.2884(2)
_cell_length_c                   15.4477(3)
_cell_measurement_reflns_used    7336
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.46
_cell_volume                     3697.21(11)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35979
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.05
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_correction_T_min  0.7182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.523
_refine_ls_abs_structure_details 'Flack (1983), 7229 Friedel pairs'
_refine_ls_abs_structure_Flack   0.382(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         16444
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                14033
_reflns_number_total             16444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2762.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2226726
_cod_database_fobs_code          2226726