Koilands from thiophiles: mercury(ii) clusters from thiacalixarenes
Akdas, Huriey; Graf, Ernest; Hosseini, Mir Wais; De Cian, André; Bilyk, Alex; Skelton, Brian W.; Koutsantonis, George A.; Murray, Ian; Harrowfield, Jack M.; White, Allan H.; Chemical Communications  (2002) 1042–; doi:10.1039/b201379g

data_7114220
_publ_section_title
;
 Koilands from thiophiles: mercury(ii) clusters from thiacalixarenes
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1042
_journal_paper_doi               10.1039/b201379g
_journal_year                    2002
_chemical_formula_sum            'C106 H136 Hg4 O12 S12'
_chemical_formula_weight         2789.39
_space_group_IT_number           50
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2b'
_symmetry_space_group_name_H-M   'P b a n :2'
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_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
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_cell_length_b                   21.016(2)
_cell_length_c                   14.9290(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.4
_cell_volume                     5573.4(7)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .113
_diffrn_reflns_av_sigmaI/netI    .161
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            88663
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.773
_exptl_absorpt_correction_T_max  .77
_exptl_absorpt_correction_T_min  .44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       prism
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.903
_refine_diff_density_min         -1.345
_refine_ls_goodness_of_fit_all   1.254
_refine_ls_goodness_of_fit_ref   1.436
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         3750
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          .132
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          .085
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .073
_refine_ls_wR_factor_ref         .067
_reflns_d_resolution_high        .73
_reflns_d_resolution_low         10.486
_reflns_Friedel_coverage         0
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3750
_reflns_number_total             7521
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b201379g.txt
_cod_data_source_block           hgs4x
_cod_original_sg_symbol_Hall     -p_2ab_2b
_cod_original_sg_symbol_H-M      Pban
_cod_database_code               7114220