Crystal structure of aquadichloridobis(1-((2-methyl-1H-imidazol-1-yl)methyl)-1H-benotriazole-κN)mercury(II), C22H24Cl2HgN10O
Yang, Hai-Yan; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 687–688; doi:10.1515/ncrs-2015-0226

data_8106977
_publ_section_title
;
 Crystal structure of
 aquadichloridobis(1-((2-methyl-1H-imidazol-1-yl)methyl)-1H-benotriazole-\kN)mercury(II),
 C22H24Cl2HgN10O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              687
_journal_page_last               688
_journal_paper_doi               10.1515/ncrs-2015-0226
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C22 H22 Cl2 Hg N10, H2 O'
_chemical_formula_sum            'C22 H24 Cl2 Hg N10 O'
_chemical_formula_weight         716.00
_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                 91.747(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8093(3)
_cell_length_b                   23.167(3)
_cell_length_c                   14.0254(4)
_cell_measurement_reflns_used    2611
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.5740
_cell_measurement_theta_min      3.7140
_cell_volume                     2536.3(4)
_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
;
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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -16.00   20.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000 -120.0000 36

  2 omega   -4.00   59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885  -99.0000   60.0000 63

  3 omega  -40.00   78.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885    0.0000   60.0000 118

  4 omega  -24.00    1.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885   19.0000  150.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0308209000
_diffrn_orient_matrix_UB_12      0.0286897000
_diffrn_orient_matrix_UB_13      0.0045264000
_diffrn_orient_matrix_UB_21      0.0634203000
_diffrn_orient_matrix_UB_22      0.0098455000
_diffrn_orient_matrix_UB_23      -0.0313009000
_diffrn_orient_matrix_UB_31      -0.0573243000
_diffrn_orient_matrix_UB_32      -0.0045306000
_diffrn_orient_matrix_UB_33      -0.0395042000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5736
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.08
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85560
_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    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                2354
_reflns_number_total             2596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0226_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        2536.3(3)
_cod_database_code               8106977
_reflns_odcompleteness_completeness 99.81
_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)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C8(H8), C9(H9), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;