Crystal structure of poly[chlorido-μ2-chlorido-(μ2-1-[(2-ethyl-4-methyl-1H-imidazol-1-yl)methyl]-1H-benzotriazole-κN:N’)cadmium(II)], C13H15CdN5Cl2
Du, Jun-Ya; Zhou, Tan-peng; Yang, Jing; Wang, Xia; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 895–897; doi:10.1515/ncrs-2023-0263

data_8107594
_publ_section_title
;
 Crystal structure of
 poly[chlorido-\m2-chlorido-(\m2-1-[(2-ethyl-4-methyl-1H-imidazol-1-yl)methyl]-1H-benzotriazole-\kN:N&#x2019;)cadmium(II)],
 C13H15CdN5Cl2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              895
_journal_page_last               897
_journal_paper_doi               10.1515/ncrs-2023-0263
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C13 H15 Cd Cl2 N5'
_chemical_formula_sum            'C13 H15 Cd Cl2 N5'
_chemical_formula_weight         424.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 101.927(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5514(4)
_cell_length_b                   16.7843(5)
_cell_length_c                   8.9691(3)
_cell_measurement_reflns_used    2376
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8560
_cell_measurement_theta_min      4.6990
_cell_volume                     1701.41(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -71.00 -29.00   1.00    1.50    --  -33.50  19.00-180.00   42
  2  \w    -19.00  28.00   1.00    1.50    --  -33.50  19.00-180.00   47
  3  \w     25.00  56.00   1.00    1.50    --   36.47  57.00-150.00   31
  4  \w     37.00  94.00   1.00    1.50    --   36.47  57.00-180.00   57
  5  \w    -32.00  19.00   1.00    1.50    --   36.47 -77.00  30.00   51
  6  \w     81.00 110.00   1.00    1.50    --   36.47 178.00-180.00   29
  7  \w     71.00 103.00   1.00    1.50    --   36.47  57.00-150.00   32
  8  \w     70.00 106.00   1.00    1.50    --   36.47 178.00-120.00   36
  9  \w     42.00  74.00   1.00    1.50    --   36.47 -99.00-180.00   32
 10  \w     29.00  56.00   1.00    1.50    --   36.47 -77.00  30.00   27
 11  \w     83.00 112.00   1.00    4.50    --  108.00-111.00   0.00   29
 12  \w     57.00  84.00   1.00    4.50    --  108.00 -30.00-150.00   27
 13  \w     47.00  72.00   1.00    4.50    --  108.00-111.00   0.00   25
 14  \w     42.00 101.00   1.00    4.50    --  108.00-111.00 -90.00   59
 15  \w     37.00  78.00   1.00    4.50    --  108.00 -30.00 150.00   41
 16  \w     96.00 172.00   1.00    4.50    --  108.00  61.00-120.00   76
 17  \w    100.00 168.00   1.00    4.50    --  108.00 111.00-180.00   68
 18  \w     81.00 173.00   1.00    4.50    --  108.00  77.00 -60.00   92
 19  \w     59.00  88.00   1.00    4.50    --  108.00 -30.00 -60.00   29
 20  \w     47.00 137.00   1.00    4.50    --  108.00 -77.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1020516000
_diffrn_orient_matrix_UB_12      -0.0607963000
_diffrn_orient_matrix_UB_13      -0.0245036000
_diffrn_orient_matrix_UB_21      -0.0904124000
_diffrn_orient_matrix_UB_22      0.0686685000
_diffrn_orient_matrix_UB_23      -0.0248918000
_diffrn_orient_matrix_UB_31      -0.0010835000
_diffrn_orient_matrix_UB_32      -0.0012759000
_diffrn_orient_matrix_UB_33      -0.1720990000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6530
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         3.911
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.171
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.179
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41k (Rigaku Oxford Diffraction, 2015)
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    1.658
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0498P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2516
_reflns_number_total             3045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0263_suppl.cif
_cod_data_source_block           wx8
_cod_database_code               8107594
_chemical_oxdiff_formula         C13H15N5Cd1Cl2
_reflns_odcompleteness_completeness 99.94
_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
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_olex2_date_sample_data_collection 2018-12-04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.437
_oxdiff_exptl_absorpt_empirical_full_min 0.749