Coordination-Driven Self-Assembly of Truncated Tetrahedra Capable of Encapsulating 1,3,5-Triphenylbenzene
Yao-Rong Zheng; Zhigang Zhao; Hyunuk Kim; Ming Wang; Koushik Ghosh; J. Bryant Pollock; Ki-Whan Chi; Peter J. Stang; Inorganic Chemistry 49 (2010) 10238–10240; doi:10.1021/ic1018373

data_4317103
_publ_section_title
;
 Coordination-Driven Self-Assembly of Truncated Tetrahedra Capable of
 Encapsulating 1,3,5-Triphenylbenzene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10238
_journal_page_last               10240
_journal_paper_doi               10.1021/ic1018373
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C108 H138 F36 N6 P12 Pt3'
_chemical_formula_weight         3161.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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            8
_cell_length_a                   32.987(5)
_cell_length_b                   32.987(5)
_cell_length_c                   31.918(6)
_cell_measurement_reflns_used    1.56
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      23131
_cell_measurement_theta_min      30.37
_cell_volume                     34731(10)
_computing_cell_refinement       HKL2000
_computing_data_collection       'ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Materials Studio 5.0'
_computing_publication_material  'Materials Studio 5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            154346
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.37
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    4.137
_exptl_absorpt_correction_T_max  0.3024
_exptl_absorpt_correction_T_min  0.2754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12528
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_refine_diff_density_max         2.491
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(6)
_refine_ls_extinction_coef       0.00123(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1487
_refine_ls_number_reflns         23131
_refine_ls_number_restraints     3157
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0841
_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^)+(0.1794P)^2^+44.2231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2396
_reflns_number_gt                19314
_reflns_number_total             23131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1018373_si_001.cif
_cod_data_source_block           p-421c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        34730(10)
_cod_database_code               4317103