Built to Order: Molecular Tinkertoys from the [Re6(μ3-Se)8]2+ Clusters
Bryan K. Roland; Hugh D. Selby; Michael D. Carducci; Zhiping Zheng; Journal of the American Chemical Society 124 (2002) 3222–3223; doi:10.1021/ja025869r

data_4114711
_publ_contact_author_address
;
     University of Arizona
     Department of Chemistry
     1306 E. University
     Tucson, AZ 85721-0041
     USA
;
_publ_contact_author_email       zhiping@u.arizona.edu
_publ_contact_author_fax         520-621-8407
_publ_contact_author_name        'Dr. Zhiping Zheng'
_publ_contact_author_phone       520-626-6495
_publ_section_title
;
 Built to Order: Molecular Tinkertoys from the [Re6(\m3-Se)8]2+ Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3222
_journal_page_last               3223
_journal_paper_doi               10.1021/ja025869r
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         '4(C108 H237 N6 P15 Re18 Se24), 24(F6 Sb)'
_chemical_formula_sum            'C108 H237 F36 N6 O9.5 P15 Re18 Sb6 Se24'
_chemical_formula_weight         8897.73
_chemical_name_common            'star-shaped tricluster T1'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 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                120.00
_cell_formula_units_Z            4
_cell_length_a                   26.493(2)
_cell_length_b                   26.493(2)
_cell_length_c                   37.545(6)
_cell_measurement_reflns_used    888
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      1.85
_cell_volume                     22822(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT V6.26A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART1000 CCD Area Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass fiber'
_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  0.2629
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            91310
_diffrn_reflns_theta_full        17.25
_diffrn_reflns_theta_max         17.25
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_time  2400
_diffrn_standards_number         161
_exptl_absorpt_coefficient_mu    14.196
_exptl_absorpt_correction_T_max  0.346
_exptl_absorpt_correction_T_min  0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03 (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.590
_exptl_crystal_description       Rod
_exptl_crystal_F_000             16096
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         4640
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1865
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+5718.2627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1962
_refine_ls_wR_factor_ref         0.2792
_reflns_number_gt                2674
_reflns_number_total             4640
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja025869r.cif
_cod_data_source_block           T1
_cod_original_formula_sum        'C108 H237 F36 N6 O9.50 P15 Re18 Sb6 Se24'
_cod_database_code               4114711