Crystal structure of dibromido-bis[μ-1-[(2-methyl-1H-benzoimidazol-1-yl)methyl]-1H-benzotriazole-κN]mercury(II), C30H26Br2HgN10
Wang, Xia; Shi, Jing-Jing; Zhang, Shu-Ling; Li, Han-Bing; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 79–80; doi:10.1515/ncrs-2016-0157

data_8106438
_publ_section_title
;
 Crystal structure of
 dibromido-bis[\m-1-[(2-methyl-1H-benzoimidazol-1-yl)methyl]-1H-benzotriazole-\kN]mercury(II),
 C30H26Br2HgN10
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              79
_journal_page_last               80
_journal_paper_doi               10.1515/ncrs-2016-0157
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C30 H26 Br2 Hg N10'
_chemical_formula_sum            'C30 H26 Br2 Hg N10'
_chemical_formula_weight         887.02
_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     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.688(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.5262(6)
_cell_length_b                   13.2099(7)
_cell_length_c                   14.8370(5)
_cell_measurement_reflns_used    2593
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.9183
_cell_measurement_theta_min      3.0894
_cell_volume                     3028.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_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  -19.00   25.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000  120.0000 44

  2 omega   63.00   94.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7885  178.0000   90.0000 31

  3 omega  -53.00  -24.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7885    0.0000 -180.0000 29

  4 omega  -12.00   64.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7885    0.0000 -180.0000 76

  5 omega    9.00   41.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7885  -57.0000 -180.0000 32

  6 omega  -24.00    1.00   1.0000    5.5000
omega____ theta____ kappa____ phi______ frames
    -       19.7885   19.0000    0.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0368261000
_diffrn_orient_matrix_UB_12      0.0318959000
_diffrn_orient_matrix_UB_13      0.0008533000
_diffrn_orient_matrix_UB_21      0.0273088000
_diffrn_orient_matrix_UB_22      -0.0431389000
_diffrn_orient_matrix_UB_23      0.0024149000
_diffrn_orient_matrix_UB_31      -0.0025482000
_diffrn_orient_matrix_UB_32      -0.0016250000
_diffrn_orient_matrix_UB_33      -0.0479644000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6535
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         3.32
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.098
_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         3094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0161P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                2484
_reflns_number_total             3094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_j_ncrs-2016-0157_suppl.cif
_cod_data_source_block           x3
_cod_database_code               8106438
_reflns_odcompleteness_completeness 99.75
_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)
;