Structure Variation of Mercury(II) Halide Complexes with Different Imidazole-Containing Ligands
Wang, Xiao-Feng; Lv, Yang; Okamura, Taka-aki; Kawaguchi, Hiroyuki; Wu, Gang; Sun, Wei-Yin; Ueyama, Norikazu; Crystal Growth & Design 7 (2007) 1125–; doi:10.1021/cg060814c

data_4504102
_publ_section_title
;
 Structure Variation of Mercury(II) Halide Complexes with Different
 Imidazole-Containing Ligands
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1125
_journal_paper_doi               10.1021/cg060814c
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C16 H17 Br3 Hg N4 O0.50 '
_chemical_formula_sum            'C16 H17 Br3 Hg N4 O0.5'
_chemical_formula_weight         713.64
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.365(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.930(5)
_cell_length_b                   9.969(4)
_cell_length_c                   15.716(6)
_cell_measurement_reflns_used    6134
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2025.7(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9829
_diffrn_measured_fraction_theta_max 0.9845
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30924
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    13.562
_exptl_absorpt_correction_T_max  0.258
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1320.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.25
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4591
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0006Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                3602
_reflns_number_total             4840
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg060814csi20070307_054928.cif
_cod_data_source_block           2
_cod_original_cell_volume        2025.8(14)
_cod_original_formula_sum        'C16 H17 Br3 Hg N4 O0.50 '
_cod_database_code               4504102