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_4504105
_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         'C66 H62 I6 Hg3 N18 O4 '
_chemical_formula_sum            'C66 H62 Hg3 I6 N18 O4'
_chemical_formula_weight         2534.51
_chemical_name_systematic
; 
[Hg3I6(timpt)2]-4(H2O)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Wed Feb 28 13:24:19 2007'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.808(12)
_cell_angle_beta                 87.933(12)
_cell_angle_gamma                72.027(13)
_cell_formula_units_Z            2
_cell_length_a                   8.913(3)
_cell_length_b                   13.306(5)
_cell_length_c                   37.689(11)
_cell_measurement_reflns_used    14740
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4197(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.1107
_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       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            32813
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    7.733
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         14756
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0765
_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^)+(0.1047P)^2^+6.3216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                8347
_reflns_number_total             14756
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg060814csi20070307_054928.cif
_cod_data_source_block           5
_cod_original_cell_volume        4197(3)
_cod_database_code               4504105