Crystal structure of dimethanol-bis(1-((2-methyl-1H-benzo[d]imidazol-1-yl)methyl)-1H-benzo[d][1,2,3]triazole-κN)-bis(thiocyanato-κN)cadmium(II) C34H34CdN12O2S2
Ling, Ning; Wang, Xia; Zhang, Ya-Wen; Zhao, Tian-Tian; Ruan, Yuan; Yang, Jing; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 881–882; doi:10.1515/ncrs-2019-0068

data_8105880
_publ_section_title
;
 Crystal structure of
 dimethanol-bis(1-((2-methyl-1H-benzo[d]imidazol-1-yl)methyl)-1H-benzo[d][1,2,3]triazole-\kN)-bis(thiocyanato-\kN)cadmium(II)
 C34H34CdN12O2S2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              881
_journal_page_last               882
_journal_paper_doi               10.1515/ncrs-2019-0068
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C34 H34 Cd N12 O2 S2'
_chemical_formula_sum            'C34 H34 Cd N12 O2 S2'
_chemical_formula_weight         819.25
_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   mixed
_atom_sites_solution_primary     iterative
_cell_angle_alpha                113.022(7)
_cell_angle_beta                 96.919(6)
_cell_angle_gamma                104.526(6)
_cell_formula_units_Z            1
_cell_length_a                   9.6872(6)
_cell_length_b                   10.4523(7)
_cell_length_c                   10.8422(9)
_cell_measurement_reflns_used    2744
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5820
_cell_measurement_theta_min      4.5200
_cell_volume                     948.19(14)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_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 0.998
_diffrn_measurement_details
;
  1 omega  -52.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000 -180.0000 87

  2 omega -102.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   30.0000 87

  3 omega -108.00  -32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -90.0000 76

  4 omega -108.00  -32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -180.0000 76

  5 omega   24.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  -99.0000  -90.0000 41

  6 omega   32.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  -77.0000  -60.0000 25

  7 omega   15.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015 -121.0000  100.0000 69

  8 omega  -11.00   14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  -77.0000  -60.0000 25

  9 omega   58.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  178.0000   90.0000 53

 10 omega   78.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015   77.0000  150.0000 27

 11 omega   19.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015   37.0000  150.0000 87

 12 omega   66.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  178.0000  -90.0000 45

 13 omega  -32.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  -57.0000 -120.0000 76

 14 omega   14.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  -99.0000 -120.0000 27

 15 omega   67.00  166.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 99

 16 omega   42.00   99.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 57

 17 omega   39.00   78.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 39

 18 omega   44.00  107.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 63

 19 omega  153.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 25

 20 omega   38.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

 21 omega   41.00  104.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 63

 22 omega   89.00  134.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 45

 23 omega   58.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 33

 24 omega   42.00   74.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 32

 25 omega   45.00  108.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 63

 26 omega   42.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 49

 27 omega  124.00  174.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 50

 28 omega   92.00  119.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 27

 29 omega   37.00   74.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 37

 30 omega   39.00  113.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 74

 31 omega  143.00  170.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000    0.0000 27

 32 omega   39.00  107.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 68

 33 omega  100.00  139.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0691649000
_diffrn_orient_matrix_UB_12      0.0626815000
_diffrn_orient_matrix_UB_13      0.1215818000
_diffrn_orient_matrix_UB_21      -0.1543168000
_diffrn_orient_matrix_UB_22      -0.0791417000
_diffrn_orient_matrix_UB_23      -0.0992891000
_diffrn_orient_matrix_UB_31      -0.0109036000
_diffrn_orient_matrix_UB_32      -0.1360334000
_diffrn_orient_matrix_UB_33      0.0268450000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6842
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.066
_diffrn_reflns_theta_min         4.571
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.033
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       plate
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.3319
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.0908
_refine_diff_density_max         1.963
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0932P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3129
_reflns_number_total             3378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0068_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        948.20(13)
_cod_database_code               8105880
_chemical_oxdiff_formula         C34H34O2N12Cd1S2
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. 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, All O(H) groups
2. Restrained distances
 O1-H1A
 0.85 with sigma of 0.01
 C17-H1A
 1.89388 with sigma of 0.02
 Cd1-H1A
 2.971326 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'