Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κ<i>N</i><sup>1</sup>)bis-(2,4,6-tri-methyl-benzoato-κ<i>O</i>)zinc.
Hökelek, Tuncer; Aşkın, Gülçin Şefiye; Özkaya, Safiye; Necefoğlu, Hacali; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1348–1352; doi:10.1107/S2056989017011690

data_2311405
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 aqua-bis-(nicotinamide-\k<i>N</i><sup>1</sup>)bis-(2,4,6-tri-methyl-benzoato-\k<i>O</i>)zinc.
;
_journal_coeditor_code           IS5478
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1348
_journal_page_last               1352
_journal_paper_doi               10.1107/S2056989017011690
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Zn (C10 H11 O2)2 (C6 H6 N2 O)2 (H2 O)]'
_chemical_formula_moiety         'C32 H36 N4 O7 Zn'
_chemical_formula_sum            'C32 H36 N4 O7 Zn'
_chemical_formula_weight         654.02
_chemical_name_systematic
Aquabis(nicotinamide-\k<i>N</i>^1^)bis(2,4,6-trimethylbenzoato-\k<i>O</i>)zinc
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   23.4004(5)
_cell_length_b                   15.1685(4)
_cell_length_c                   9.2353(3)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.69
_cell_volume                     3278.06(15)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2012)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2012)
;
_computing_data_reduction        <i>SAINT</i>
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2015)
;
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            44050
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.8500
_exptl_absorpt_correction_T_min  0.7299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0569P)^2^+1.7904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                3310
_reflns_number_total             4104
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5478sup1.cif
_cod_data_source_block           I
_cod_database_code               2311405