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#$Date: 2022-11-16 10:30:28 +0200 (Wed, 16 Nov 2022) $
#$Revision: 279307 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/61/8106103.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8106103
loop_
_publ_author_name
'Wang, Xia'
'Ling, Ning'
'Li, Yu-Xian'
'Zhang, Shu-Ling'
_publ_section_title
;
 Crystal structure of dichlorido
 bis[1-[(2-methyl-1H-benzoimidazol-1-yl)methyl]-1H-benzotriazole-κ1
 N]cadmium(II), C30H26CdCl2N10
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              215
_journal_page_last               216
_journal_paper_doi               10.1515/ncrs-2017-0211
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C30 H26 Cd Cl2 N10'
_chemical_formula_sum            'C30 H26 Cd Cl2 N10'
_chemical_formula_weight         709.91
_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   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 97.781(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6291(6)
_cell_length_b                   12.8859(4)
_cell_length_c                   14.7622(5)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3130
_cell_measurement_theta_min      4.1170
_cell_volume                     2945.66(18)
_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    'ShelXT (Sheldrick, 2015)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   21.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755  -99.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   14.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.1755  -99.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega   12.00   57.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661  -99.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -41.00   76.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0661    0.0000  -60.0000 117
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0447168000
_diffrn_orient_matrix_UB_12      -0.0119098000
_diffrn_orient_matrix_UB_13      0.0052224000
_diffrn_orient_matrix_UB_21      -0.0099162000
_diffrn_orient_matrix_UB_22      -0.0536849000
_diffrn_orient_matrix_UB_23      0.0007681000
_diffrn_orient_matrix_UB_31      -0.0015666000
_diffrn_orient_matrix_UB_32      -0.0021315000
_diffrn_orient_matrix_UB_33      -0.0481939000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6801
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.455
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93573
_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_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0381
_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/[σ²(Fo²)+(0.0258P)²+0.0657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2438
_reflns_number_total             3025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0211_suppl.cif
_cod_data_source_block           w9
_cod_original_cell_volume        2945.65(18)
_cod_database_code               8106103
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37392(19) 0.4388(2) 0.56583(18) 0.0425(7) Uani 1 1 d . . . . .
H1 H 0.3465 0.4919 0.5935 0.051 Uiso 1 1 calc R . . . .
C2 C 0.3278(2) 0.3729(3) 0.50334(19) 0.0475(8) Uani 1 1 d . . . . .
H2 H 0.2684 0.3813 0.4893 0.057 Uiso 1 1 calc R . . . .
C3 C 0.3692(2) 0.2939(3) 0.46099(19) 0.0516(9) Uani 1 1 d . . . . .
H3 H 0.3365 0.2512 0.4188 0.062 Uiso 1 1 calc R . . . .
C4 C 0.4566(2) 0.2775(2) 0.47995(17) 0.0443(8) Uani 1 1 d . . . . .
H4 H 0.4840 0.2248 0.4518 0.053 Uiso 1 1 calc R . . . .
C5 C 0.50210(18) 0.3440(2) 0.54362(16) 0.0333(6) Uani 1 1 d . . . . .
C6 C 0.46220(18) 0.4234(2) 0.58606(16) 0.0317(6) Uani 1 1 d . . . . .
C7 C 0.59858(19) 0.4303(2) 0.63924(17) 0.0376(7) Uani 1 1 d . . . . .
C8 C 0.6834(2) 0.4612(3) 0.6892(2) 0.0564(9) Uani 1 1 d . . . . .
H8A H 0.6772 0.5250 0.7212 0.085 Uiso 1 1 calc GR . . . .
H8B H 0.7239 0.4708 0.6465 0.085 Uiso 1 1 calc GR . . . .
H8C H 0.7040 0.4080 0.7321 0.085 Uiso 1 1 calc GR . . . .
C9 C 0.65733(19) 0.2823(2) 0.55599(18) 0.0453(8) Uani 1 1 d . . . . .
H9A H 0.6592 0.2848 0.4906 0.054 Uiso 1 1 calc R . . . .
H9B H 0.7125 0.3068 0.5866 0.054 Uiso 1 1 calc R . . . .
C10 C 0.63057(18) 0.1343(3) 0.66508(17) 0.0404(7) Uani 1 1 d . . . . .
C11 C 0.6249(2) 0.0290(3) 0.6480(2) 0.0495(8) Uani 1 1 d . . . . .
C12 C 0.6102(2) -0.0408(3) 0.7167(2) 0.0627(10) Uani 1 1 d . . . . .
H12 H 0.6057 -0.1118 0.7057 0.075 Uiso 1 1 calc R . . . .
C13 C 0.6029(2) -0.0001(4) 0.8005(2) 0.0668(11) Uani 1 1 d . . . . .
H13 H 0.5929 -0.0445 0.8476 0.080 Uiso 1 1 calc R . . . .
C14 C 0.6097(2) 0.1054(4) 0.8178(2) 0.0630(11) Uani 1 1 d . . . . .
H14 H 0.6048 0.1294 0.8763 0.076 Uiso 1 1 calc R . . . .
C15 C 0.6235(2) 0.1765(3) 0.75099(18) 0.0547(9) Uani 1 1 d . . . . .
H15 H 0.6278 0.2474 0.7625 0.066 Uiso 1 1 calc R . . . .
Cd1 Cd 0.5000 0.59851(2) 0.7500 0.03882(12) Uani 1 2 d S T P . .
Cl1 Cl 0.62784(6) 0.69694(7) 0.80860(5) 0.0544(2) Uani 1 1 d . . . . .
N1 N 0.52437(15) 0.47625(18) 0.64584(13) 0.0361(6) Uani 1 1 d . . . . .
N2 N 0.58901(15) 0.34993(19) 0.57868(13) 0.0358(6) Uani 1 1 d . . . . .
N3 N 0.64384(16) 0.1765(2) 0.58312(14) 0.0424(6) Uani 1 1 d . . . . .
N4 N 0.6466(2) 0.0997(2) 0.52021(16) 0.0586(8) Uani 1 1 d . . . . .
N5 N 0.6350(2) 0.0112(2) 0.55770(18) 0.0643(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 H1 121.0 . .
C2 C1 C6 118.0(3) . .
C6 C1 H1 121.0 . .
C1 C2 H2 119.5 . .
C1 C2 C3 121.0(3) . .
C3 C2 H2 119.5 . .
C2 C3 H3 119.1 . .
C4 C3 C2 121.9(3) . .
C4 C3 H3 119.1 . .
C3 C4 H4 121.8 . .
C3 C4 C5 116.5(3) . .
C5 C4 H4 121.8 . .
C6 C5 C4 122.5(3) . .
N2 C5 C4 132.0(3) . .
N2 C5 C6 105.5(2) . .
C1 C6 C5 120.2(3) . .
C1 C6 N1 130.7(3) . .
C5 C6 N1 109.1(2) . .
N1 C7 C8 125.4(3) . .
N1 C7 N2 111.8(2) . .
N2 C7 C8 122.9(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
H9A C9 H9B 108.0 . .
N2 C9 H9A 109.4 . .
N2 C9 H9B 109.4 . .
N3 C9 H9A 109.4 . .
N3 C9 H9B 109.4 . .
N3 C9 N2 111.3(2) . .
C11 C10 C15 122.5(3) . .
N3 C10 C11 104.0(2) . .
N3 C10 C15 133.5(3) . .
C10 C11 C12 120.8(3) . .
C10 C11 N5 109.1(3) . .
N5 C11 C12 130.1(3) . .
C11 C12 H12 121.5 . .
C13 C12 C11 117.0(4) . .
C13 C12 H12 121.5 . .
C12 C13 H13 119.0 . .
C12 C13 C14 122.0(3) . .
C14 C13 H13 119.0 . .
C13 C14 H14 118.8 . .
C15 C14 C13 122.3(3) . .
C15 C14 H14 118.8 . .
C10 C15 H15 122.3 . .
C14 C15 C10 115.4(3) . .
C14 C15 H15 122.3 . .
Cl1 Cd1 Cl1 116.93(4) 2_656 .
N1 Cd1 Cl1 113.52(6) . .
N1 Cd1 Cl1 113.52(6) 2_656 2_656
N1 Cd1 Cl1 109.09(6) 2_656 .
N1 Cd1 Cl1 109.09(6) . 2_656
N1 Cd1 N1 92.07(11) 2_656 .
C6 N1 Cd1 126.86(18) . .
C7 N1 C6 106.1(2) . .
C7 N1 Cd1 126.33(18) . .
C5 N2 C9 126.4(2) . .
C7 N2 C5 107.5(2) . .
C7 N2 C9 126.0(2) . .
C10 N3 C9 131.7(2) . .
N4 N3 C9 118.5(2) . .
N4 N3 C10 109.7(3) . .
N5 N4 N3 109.3(2) . .
N4 N5 C11 107.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9300 .
C1 C2 1.382(4) .
C1 C6 1.386(4) .
C2 H2 0.9300 .
C2 C3 1.398(4) .
C3 H3 0.9300 .
C3 C4 1.374(4) .
C4 H4 0.9300 .
C4 C5 1.393(4) .
C5 C6 1.391(4) .
C5 N2 1.389(3) .
C6 N1 1.398(3) .
C7 C8 1.481(4) .
C7 N1 1.318(3) .
C7 N2 1.363(3) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 N2 1.452(3) .
C9 N3 1.445(4) .
C10 C11 1.381(4) .
C10 C15 1.398(4) .
C10 N3 1.368(3) .
C11 C12 1.398(4) .
C11 N5 1.382(4) .
C12 H12 0.9300 .
C12 C13 1.364(5) .
C13 H13 0.9300 .
C13 C14 1.385(5) .
C14 H14 0.9300 .
C14 C15 1.383(5) .
C15 H15 0.9300 .
Cd1 Cl1 2.4251(8) .
Cd1 Cl1 2.4251(8) 2_656
Cd1 N1 2.269(2) .
Cd1 N1 2.269(2) 2_656
N3 N4 1.361(3) .
N4 N5 1.291(4) .
