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_4504103
_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         'C14 H13 Br I2 Hg N4 '
_chemical_formula_sum            'C14 H13 Br Hg I2 N4'
_chemical_formula_weight         771.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.489(3)
_cell_angle_beta                 95.987(5)
_cell_angle_gamma                91.462(3)
_cell_formula_units_Z            2
_cell_length_a                   8.419(3)
_cell_length_b                   9.236(3)
_cell_length_c                   12.274(4)
_cell_measurement_reflns_used    3342
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     925.6(5)
_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 0.9067
_diffrn_measured_fraction_theta_max 0.9088
_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  0.043
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13664
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    13.839
_exptl_absorpt_correction_T_max  0.063
_exptl_absorpt_correction_T_min  0.032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.86
_refine_diff_density_min         -3.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3839
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0035Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                3777
_reflns_number_total             3840
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg060814csi20070307_054928.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C14 H13 Br I2 Hg N4 '
_cod_database_code               4504103