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_7111129
_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 H16 B10 F4'
_chemical_formula_weight         368.37
_chemical_name_systematic
; 
 9,12-bis-(3,5-difluorophenyl)-1,2-carborane 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.801(19)
_cell_angle_beta                 81.414(17)
_cell_angle_gamma                78.499(18)
_cell_formula_units_Z            2
_cell_length_a                   6.883(4)
_cell_length_b                   9.709(5)
_cell_length_c                   13.926(7)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_volume                     899.9(8)
_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\\q 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    0.0732
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2468
_diffrn_reflns_theta_full        57.49
_diffrn_reflns_theta_max         57.49
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.793
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut needle'
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.259
_refine_ls_extinction_coef       0.0085(12)
_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   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\\s^2^(Fo^2^)+(0.0618P)^2^+0.8520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1755
_reflns_number_gt                1540
_reflns_number_total             2468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007353isup1.cif
_cod_data_source_block           hlf4m
_cod_original_cell_volume        900.0(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111129
_cell_measurement_2_theta_min    17.0
_cell_measurement_2_theta_max    37.4