Crystal structure of bis[2-(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)aniline-κ<i>N</i>]bis(nitrato-κ<i>O</i>)cadmium(II)
Kim, Yongtae; Kang, Sung Kwon; Acta Crystallographica Section E 75 (2019) 1463–1466; doi:10.1107/S2056989019012416

data_2243609
_publ_section_title
;
 Crystal structure of
 bis[2-(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)aniline-\k<i>N</i>]bis(nitrato-\k<i>O</i>)cadmium(II)
;
_journal_coeditor_code           IS5523
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1463
_journal_page_last               1466
_journal_paper_doi               10.1107/S2056989019012416
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cd (N O3)2 (C13 H11 N3)2]'
_chemical_formula_moiety         'C26 H22 Cd N8 O6'
_chemical_formula_sum            'C26 H22 Cd N8 O6'
_chemical_formula_weight         654.91
_chemical_name_systematic
Bis[2-(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)aniline-\k<i>N</i>]bis(nitrato-\k<i>O</i>)cadmium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.8431(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6899(4)
_cell_length_b                   15.0250(3)
_cell_length_c                   12.2269(3)
_cell_measurement_reflns_used    5554
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.35
_cell_volume                     2582.90(11)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_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 0.983
_diffrn_measured_fraction_theta_max 0.962
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11727
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         1.984
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.905
_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, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.8298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                2729
_reflns_number_total             3087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5523sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243609
_cod_database_fobs_code          2243609
_shelx_hkl_checksum              25291
_shelx_res_checksum              92686