Bis(isonicotinamide-κ<i>N</i>^1^)bis[4-(methylamino)benzoato]zinc(II) monohydrate
Hökelek, Tuncer; Dal, Hakan; Tercan, Barış; Aybirdi, Özgür; Necefoğlu, Hacali; Acta Crystallographica Section E 65 (2009) m1365–m1366; doi:10.1107/S1600536809041208

data_2224082
_publ_section_title
;
 Bis(isonicotinamide-\k<i>N</i>^1^)bis[4-(methylamino)benzoato]zinc(II)
 monohydrate
;
_journal_coeditor_code           XU2632
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1365
_journal_page_last               m1366
_journal_paper_doi               10.1107/S1600536809041208
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C8 H8 N O2)2 (C6 H6 N2 O)2], H2 O'
_chemical_formula_moiety         'C28 H28 N6 O6 Zn, H2 O'
_chemical_formula_sum            'C28 H30 N6 O7 Zn'
_chemical_formula_weight         627.95
_chemical_name_systematic
;
Bis(isonicotinamide-\k<i>N</i>^1^)bis[4-(methylamino)benzoato]zinc(II)
monohydrate
;
_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                 96.949(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1323(8)
_cell_length_b                   13.2098(12)
_cell_length_c                   27.219(3)
_cell_measurement_reflns_used    6603
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.74
_cell_volume                     2902.6(5)
_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)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27836
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7249
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0420
_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^)+(0.046P)^2^+0.981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                5243
_reflns_number_total             7249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2632.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224082
_cod_database_fobs_code          2224082