Structural Chemistry of arachno-Nonaboranes
Jonathan Bould; Robert Greatrex; John D. Kennedy; Daniel L. Ormsby; Michael G. S. Londesborough; Karen L. F. Callaghan; Mark Thornton-Pett; Trevor R. Spalding; Simon J. Teat; William Clegg; Hong Fang; Nigam P. Rath; Lawrence Barton; Journal of the American Chemical Society 124 (2002) 7429–7439; doi:10.1021/ja025700d

data_4114900
_publ_section_title
;
 Structural Chemistry of arachno-Nonaboranes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7429
_journal_page_last               7439
_journal_paper_doi               10.1021/ja025700d
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C5 H18 B9 N'
_chemical_formula_weight         189.49
_chemical_name_systematic
; 
 ? 
;
_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                87.154(2)
_cell_angle_beta                 76.907(2)
_cell_angle_gamma                84.296(2)
_cell_formula_units_Z            2
_cell_length_a                   5.7787(4)
_cell_length_b                   10.1992(7)
_cell_length_c                   10.4677(8)
_cell_measurement_temperature    160(2)
_cell_volume                     597.70(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7237
_diffrn_reflns_theta_full        89.03
_diffrn_reflns_theta_max         89.03
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_correction_T_min  0.8233
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0020(14)
_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   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2671
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0654P)^2^+0.0872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                2198
_reflns_number_total             2671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja025700d_s2_5.cif
_cod_data_source_block           jdk14
_cod_database_code               4114900