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_7114219
_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_moiety         'C183 H207 Cl9 Hg9 O3 S36'
_chemical_formula_sum            'C183 H207 Cl9 Hg9 O3 S36'
_chemical_formula_weight         5972.14
_chemical_name_systematic        ' ?'
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_audit_creation_date             00-10-12
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   22.0184(2)
_cell_length_b                   22.0184(2)
_cell_length_c                   51.6679(5)
_cell_measurement_reflns_used    31519
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     21693.2(3)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
31519 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  77. mm.
Scan angle =  0.3 deg 1 scans of   60 sec per frame.
Data collection was divided into  1 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.90 Omega =    0.00 Kappa =    0.00  581 frames
Friedel pairs were not averaged. Internal R = 0.03
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            31519
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.923
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             17364
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.138
_refine_diff_density_min         -1.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   52.143
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    39
_refine_ls_number_parameters     626
_refine_ls_number_reflns         6062
_refine_ls_number_restraints     -8
_refine_ls_R_factor_all          0.184
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.587
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                6062
_reflns_number_total             17133
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b201379g.txt
_cod_data_source_block           st930
_cod_original_sg_symbol_Hall     '-P 3 2 c'
_cod_database_code               7114219