Synthesis and characterization of the hexagonal prismatic cage [THF[subset or is implied by][PhB(CN)(3)](6)[Cp*Rh](6)](6+).
Kuhlman, Matthew L; Yao, Haijun; Rauchfuss, Thomas B; Chemical communications (Cambridge, England)  (2004) 1370–1371; doi:10.1039/b401505c

data_7102674
_publ_section_title
;
 Synthesis and characterization of the hexagonal prismatic cage
 [THF[subset or is implied by][PhB(CN)(3)](6)[Cp*Rh](6)](6+).
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1370
_journal_page_last               1371
_journal_paper_doi               10.1039/b401505c
_journal_year                    2004
_chemical_formula_moiety
;
C114 H120 B6 N18 Rh6, 6(C F3 O3 S), 2(C4 H8 O)
;
_chemical_formula_sum            'C128 H136 B6 F18 N18 O20 Rh6 S6'
_chemical_formula_weight         3463.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2003-12-03   text and data added, mlk
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   18.325(6)
_cell_length_b                   18.325(6)
_cell_length_c                   13.871(9)
_cell_measurement_reflns_used    968
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      3.0
_cell_volume                     4034(3)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.10 (Bruker, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL V6.10 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.10 (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  p44ym
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0339
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31922
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  305
_diffrn_standards_number         208
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_correction_T_min  0.7957
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1748
_exptl_crystal_id                p44ym
_exptl_crystal_preparation
;
The data crystal was mounted using oil (Parantone-N, Exxon) to a
0.3 mm cryo-loop (Hampton Research) with the (-1 0 0) scattering planes
roughly normal to the spindle axis.
;
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2741
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0961P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                2144
_reflns_number_total             2741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401505c.txt
_cod_data_source_block           p44ym
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 3 2" '
_cod_original_sg_symbol_H-M      'P -3 m 1  '
_cod_database_code               7102674