Crystal structure of bis(1-((2-ethyl-4-methyl-1H-imidazol-1-yl)methyl)-1H-benzo[d][1,2,3]triazole-κ2N:N′)tetraiodidodicadmium(II), [Cd2(C13H15N5)2I4]
Xian-Ju, Shi; Shao-Ling, Wang; Meng-Hui, Liu; Fu-Lin, Xu; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 1037–1038; doi:10.1515/ncrs-2018-0157

data_8106391
_publ_section_title
;
 Crystal structure of
 bis(1-((2-ethyl-4-methyl-1H-imidazol-1-yl)methyl)-1H-benzo[d][1,2,3]triazole-\k2N:N&#x2032;)tetraiodidodicadmium(II),
 [Cd2(C13H15N5)2I4]
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1037
_journal_page_last               1038
_journal_paper_doi               10.1515/ncrs-2018-0157
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C26 H30 Cd2 I4 N10'
_chemical_formula_sum            'C26 H30 Cd2 I4 N10'
_chemical_formula_weight         1215.00
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                76.485(18)
_cell_angle_beta                 77.750(19)
_cell_angle_gamma                74.030(16)
_cell_formula_units_Z            1
_cell_length_a                   8.1348(16)
_cell_length_b                   10.1716(17)
_cell_length_c                   11.645(3)
_cell_measurement_reflns_used    1825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3890
_cell_measurement_theta_min      3.8890
_cell_volume                     889.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details
;
  1 omega  -25.00   24.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755  -99.0000  -60.0000 49

  2 omega  -51.00   87.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661    0.0000  -30.0000 138

  3 omega   35.00   90.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  178.0000   60.0000 55

  4 omega   45.00   90.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  178.0000  -30.0000 45

  5 omega    2.00   81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661   57.0000 -180.0000 79

  6 omega   -3.00   45.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -77.0000   60.0000 48
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0439803000
_diffrn_orient_matrix_UB_12      0.0534921000
_diffrn_orient_matrix_UB_13      -0.0075636000
_diffrn_orient_matrix_UB_21      -0.0531821000
_diffrn_orient_matrix_UB_22      0.0423677000
_diffrn_orient_matrix_UB_23      -0.0421667000
_diffrn_orient_matrix_UB_31      -0.0606213000
_diffrn_orient_matrix_UB_32      0.0281816000
_diffrn_orient_matrix_UB_33      0.0467695000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7726
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.358
_diffrn_reflns_theta_min         3.435
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_description
;
;
_exptl_crystal_F_000             564
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         7726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0523P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1251
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4831
_reflns_number_total             7726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0157_suppl.cif
_cod_data_source_block           2
_cod_database_code               8106391
_chemical_oxdiff_formula         C38H70N2O2I2Cd1
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4764(12)
 0.5236(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'