Crystal structure of bis{1-[(benzotriazol-1-yl)methyl]-1H-1,3-(2-methyl-imidazol)}di-chloridomercury(II), [Hg(C11H11N5)2Cl2], C22H22N10Cl2Hg
Yang, Hai-Yan; Zhao, Yao-Min; Li, Hui; Wang, Hong-Fang; Li, Ying-Hua; He, Fang; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 663–665; doi:10.1515/ncrs-2021-0037

data_8104795
_publ_section_title
;
 Crystal structure of
 bis{1-[(benzotriazol-1-yl)methyl]-1H-1,3-(2-methyl-imidazol)}di-chloridomercury(II),
 [Hg(C11H11N5)2Cl2], C22H22N10Cl2Hg
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              663
_journal_page_last               665
_journal_paper_doi               10.1515/ncrs-2021-0037
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C22 H22 Cl2 Hg N10'
_chemical_formula_sum            'C22 H22 Cl2 Hg N10'
_chemical_formula_weight         697.98
_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                66.069(5)
_cell_angle_beta                 79.964(4)
_cell_angle_gamma                84.465(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2034(4)
_cell_length_b                   12.7859(7)
_cell_length_c                   13.5026(7)
_cell_measurement_reflns_used    4487
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.1160
_cell_measurement_theta_min      3.2180
_cell_volume                     1274.18(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -3.00   23.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000   90.0000 26

  2 omega   60.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   57.0000    0.0000 28

  3 omega    7.00   87.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   57.0000   90.0000 80

  4 omega  -45.00   40.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -57.0000   90.0000 85

  5 omega  -23.00   62.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -99.0000  -30.0000 85

  6 omega  -38.00   43.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -77.0000 -150.0000 81

  7 omega   -2.00   46.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   57.0000 -120.0000 48
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0409175000
_diffrn_orient_matrix_UB_12      -0.0524141000
_diffrn_orient_matrix_UB_13      0.0182478000
_diffrn_orient_matrix_UB_21      0.0414869000
_diffrn_orient_matrix_UB_22      -0.0089096000
_diffrn_orient_matrix_UB_23      -0.0467411000
_diffrn_orient_matrix_UB_31      0.0657355000
_diffrn_orient_matrix_UB_32      -0.0293255000
_diffrn_orient_matrix_UB_33      0.0293214000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10530
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.025
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0220P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4361
_reflns_number_total             5193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0037_suppl.cif
_cod_data_source_block           201405115
_cod_original_cell_volume        1274.18(12)
_cod_database_code               8104795
_shelx_estimated_absorpt_t_max   0.473
_shelx_estimated_absorpt_t_min   0.398
_reflns_odcompleteness_completeness 99.83
_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:
 C5(H5A,H5B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C)
;