Supramolecular self-assembly directed by carborane C‒H‥F interactions
Lee, Hans; Knobler, Carolyn B.; Hawthorne, M. Frederick; Chemical Communications  (2000) 2485–; doi:10.1039/b007353i

data_7111128
_publ_section_title
;
 Supramolecular self-assembly directed by carborane C--H&#x2025;F
 interactions
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2485
_journal_paper_doi               10.1039/b007353i
_journal_year                    2000
_chemical_formula_sum            'C14 H18 B10 F2'
_chemical_formula_weight         432.38
_chemical_name_systematic
; 
 9,12-bis-(4-fluorophenyl)-1,2-carborane 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 91.162(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.504(8)
_cell_length_b                   15.015(7)
_cell_length_c                   27.566(14)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_volume                     7243(6)
_computing_cell_refinement       'UCLA package '
_computing_data_collection       'UCLA package '
_computing_data_reduction        'UCLA package '
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'UCLA package '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Syntex (Crystal Logic)'
_diffrn_measurement_method       'profile data from \\q/2\\2q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7440
_diffrn_reflns_theta_full        50.00
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        -6.4
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.592
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00063(10)
_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   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     818
_refine_ls_number_reflns         7440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          1.863
_refine_ls_shift/su_mean         0.129
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\\s^2^(Fo^2^)+(0.1034P)^2^+8.5997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2281
_reflns_number_gt                4639
_reflns_number_total             7440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007353isup1.cif
_cod_data_source_block           hlf4snm
_cod_original_cell_volume        7244(6)
_cod_original_sg_symbol_H-M      P2~1~/n
_cod_database_code               7111128
_cell_measurement_2_theta_min    20.1
_cell_measurement_2_theta_max    34.0