Crystal structure and Hirshfeld surface analysis of hexa-kis-(μ-benzoato-κ<sup>2</sup><i>O</i>:<i>O</i>')bis-(pyridine-3-carbo-nitrile-κ<i>N</i><sup>1</sup>)trizinc(II).
Hökelek, Tuncer; Özbek, Elif; Sertçelik, Mustafa; Şahin Yenice, Çiğdem; Necefoğlu, Hacali; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1966–1970; doi:10.1107/S2056989017016899

data_2311552
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 hexa-kis-(\m-benzoato-\k<sup>2</sup><i>O</i>:<i>O</i>')bis-(pyridine-3-carbo-nitrile-\k<i>N</i><sup>1</sup>)trizinc(II).
;
_journal_coeditor_code           NK2240
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1966
_journal_page_last               1970
_journal_paper_doi               10.1107/S2056989017016899
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Zn3 (C6 H5 O2)6 (C6 H4 N2)2]'
_chemical_formula_moiety         'C54 H38 N4 O12 Zn3'
_chemical_formula_sum            'C54 H38 N4 O12 Zn3'
_chemical_formula_weight         1130.99
_chemical_name_systematic
Hexakis(\m-benzoato-\k^2^<i>O</i>:<i>O</i>')bis(pyridine-3-carbonitrile-\k<i>N</i>^1^)trizinc(II)
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7698(4)
_cell_length_b                   10.7768(2)
_cell_length_c                   22.2272(4)
_cell_measurement_reflns_used    9334
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      3.23
_cell_volume                     5214.70(17)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57535
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.530
_refine_ls_extinction_coef       0.0033(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0000P)^2^+23.0318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                4090
_reflns_number_total             5205
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2240sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               2311552