Three-Dimensional Nets from Star-Shaped Hexakis(arylthio)triphenylene Molecules and Silver(I) Salts
Li, Kunhao; Xu, Zhengtao; Xu, Hanhui; Carroll, Patrick J.; Fettinger, James C.; Inorganic Chemistry 45 (2006) 1032–1037; doi:10.1021/ic051135e

data_4331574
_publ_section_title
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 Three-Dimensional Nets from Star-Shaped Hexakis(arylthio)triphenylene
 Molecules and Silver(I) Salts
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1032
_journal_page_last               1037
_journal_paper_doi               10.1021/ic051135e
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C111 H72 Ag2 B2 F8 O S12'
_chemical_formula_weight         2195.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1978(6)
_cell_length_b                   20.1978(6)
_cell_length_c                   25.0325(14)
_cell_measurement_temperature    293(2)
_cell_volume                     10212.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45690
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   'Empirical, SADABS (multi-scan)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Multi-faceted
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.501
_exptl_crystal_size_min          0.376
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11728
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+1.2922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                11428
_reflns_number_total             11728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051135esup1.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      I-4
_cod_database_code               4331574