Bis(μ-2-fluorobenzoato-1:2κ^2^<i>O</i>:<i>O</i>')(2-fluorobenzoato-1κ^2^<i>O</i>,<i>O</i>')(2-fluorobenzoato-2κ<i>O</i>)dinicotinamide-1κ<i>N</i>^1^,2κ<i>N</i>^1^-dizinc(II)‒2-fluorobenzoic acid (1/1)
Hökelek, Tuncer; Yılmaz, Filiz; Tercan, Barış; Özbek, F. Elif; Necefoğlu, Hacali; Acta Crystallographica Section E 65 (2009) m1608–m1609; doi:10.1107/S1600536809048089

data_2224511
_publ_section_title
;Bis(\m-2-fluorobenzoato-1:2\k^2^<i>O</i>:<i>O</i>')(2-fluorobenzoato-1\k^2^<i>O</i>,<i>O</i>')(2-fluorobenzoato-2\k<i>O</i>)dinicotinamide-1\k<i>N</i>^1^,2\k<i>N</i>^1^-dizinc(II)--2-fluorobenzoic
 acid (1/1)
;
_journal_coeditor_code           XU2668
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1608
_journal_page_last               m1609
_journal_paper_doi               10.1107/S1600536809048089
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Zn2 (C7 H4 F O2)4 (C6 H6 N2 O)2], C7 H5 F O2'
_chemical_formula_moiety         'C40 H28 F4 N4 O10 Zn2, C7 H5 F O2'
_chemical_formula_sum            'C47 H33 F5 N4 O12 Zn2'
_chemical_formula_weight         1071.55
_chemical_name_systematic
;
Bis(\m-2-fluorobenzoato-1:2\k^2^<i>O</i>:<i>O</i>')(2-fluorobenzoato-
1\k^2^<i>O</i>,<i>O</i>')(2-fluorobenzoato-2\k<i>O</i>)dinicotinamide-
1\k<i>N</i>^1^,2\k<i>N</i>^1^-dizinc(II)--2-fluorobenzoic acid (1/1)
;
_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                 92.929(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5143(2)
_cell_length_b                   16.7106(3)
_cell_length_c                   20.6673(4)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.30
_cell_volume                     4316.33(13)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37814
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.588
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10696
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.771
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0383P)^2^+3.8099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                7459
_reflns_number_total             10696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2668.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224511
_cod_database_fobs_code          2224511