The crystal structure of bis(1H-benzo[d]imidazol-2-amine-κN)-diiodidocadmium(II), C14H14CdI2N6
Zhang, Jin-Tao; Fu, Zi-Ying; Li, An-Wen; Yang, Huai-Xia; Xu, Min; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 1051–1052; doi:10.1515/ncrs-2018-0164

data_8106395
_publ_section_title
;
 The crystal structure of
 bis(1H-benzo[d]imidazol-2-amine-\kN)-diiodidocadmium(II), C14H14CdI2N6
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1051
_journal_page_last               1052
_journal_paper_doi               10.1515/ncrs-2018-0164
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C14 H14 Cd I2 N6'
_chemical_formula_weight         632.51
_chemical_name_systematic
; 
(bis(1<i>H</i>-benzimidazol-2-amine)-\k^2^N,N')
diiodidecadmium(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                92.428(2)
_cell_angle_beta                 92.085(3)
_cell_angle_gamma                98.871(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9247(5)
_cell_length_b                   8.9507(5)
_cell_length_c                   13.5143(8)
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.60
_cell_volume                     945.38(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker D8 VENTURE'
_computing_data_reduction        "'Bruker SAINT"
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42428
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.953
_exptl_absorpt_coefficient_mu    4.427
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.37.35.
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.121
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.4874
_refine_diff_density_max         0.907
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+1.2499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3719
_reflns_number_total             4367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0164_suppl.cif
_cod_data_source_block           exp_1115
_cod_database_code               8106395
_shelx_estimated_absorpt_t_min   0.487
_shelx_estimated_absorpt_t_max   0.616