Poly[hexabromobis[μ~3~-1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene]trimercury(II)]
Xiao-Feng Wang; Yang Lv; Taka-aki Okamura; Wei-Yin Sun; Norikazu Ueyama; Acta Crystallographica Section E 62 (2006) m1124–m1126; doi:10.1107/S1600536806014607

data_2208895
_publ_section_title
Poly[hexabromobis[\m~3~-1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene]trimercury(II)]
_journal_coeditor_code           HB2038
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1124
_journal_page_last               m1126
_journal_paper_doi               10.1107/S1600536806014607
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Hg3 Br6 (C21 H24 N6)2]'
_chemical_formula_moiety         'C42 H48 Br6 Hg3 N12'
_chemical_formula_sum            'C42 H48 Br6 Hg3 N12'
_chemical_formula_weight         1802.15
_chemical_name_systematic
;
Poly[bis[1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-
trimethylbenzene]hexabromotrimercury(II)]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.927(9)
_cell_length_b                   11.700(10)
_cell_length_c                   31.83(2)
_cell_measurement_reflns_used    27136
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5187(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'TEXSAN (Rigaku/MSC, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS 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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            48822
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    13.523
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.038
_refine_diff_density_min         -1.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0291
_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^)+(0.003P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0308
_refine_ls_wR_factor_ref         0.0316
_reflns_number_gt                3388
_reflns_number_total             5935
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2038.cif
_cod_data_source_block           I
_cod_original_cell_volume        5187(7)
_cod_database_code               2208895
_cod_database_fobs_code          2208895