Crystal structure of aquabis[2-(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)aniline-κ<i>N</i>]zinc dinitrate
Kim, Yongtae; Kang, Sung Kwon; Acta Crystallographica Section E 71 (2015) m85–m86; doi:10.1107/S2056989015004636

data_2240490
_publ_section_title
;
 Crystal structure of
 aquabis[2-(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)aniline-\k<i>N</i>]zinc
 dinitrate
;
_journal_coeditor_code           TK5361
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m85
_journal_page_last               m86
_journal_paper_doi               10.1107/S2056989015004636
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn (C13 H11 N3)2 (H2 O1)] (N O3)2'
_chemical_formula_moiety         'C26 H24 N6 O Zn 2+, 2(N O3 -)'
_chemical_formula_sum            'C26 H24 N8 O7 Zn'
_chemical_formula_weight         625.9
_chemical_name_systematic
'Aquabis[2-(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)aniline-\k<i>N</i>]zinc dinitrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.0178(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2892(9)
_cell_length_b                   15.0782(8)
_cell_length_c                   11.6840(6)
_cell_measurement_reflns_used    6738
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.66
_cell_volume                     2696.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13558
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         1.896
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+1.0441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                3007
_reflns_number_total             3347
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5361sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240490
_cod_database_fobs_code          2240490