A New Crystalline Form of 1-Phenyl-1,2-dicarba-<i>closo</i>-dodecaborane(12)
Thomas, R. Ll.; Rosair, G. M.; Welch, A. J.; Acta Crystallographica Section C 52 (1996) 1024–1026; doi:10.1107/S010827019501198X

data_2004668
_publ_section_title
;
 A New Crystalline Form of
 1-Phenyl-1,2-dicarba-<i>closo</i>-dodecaborane(12)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1024
_journal_page_last               1026
_journal_paper_doi               10.1107/S010827019501198X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C8 H16 B10'
_chemical_formula_structural     'C8 H16 B10'
_chemical_formula_sum            'C8 H16 B10'
_chemical_formula_weight         220.32
_chemical_name_common            'monophenyl carborane'
_chemical_name_systematic
;
1-Phenyl-1,2-dicarba-closo-dodecaborane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 97.89(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.0250(14)
_cell_length_b                   8.408(2)
_cell_length_c                   21.890(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     1280.7(5)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1991)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_measurement_method       'MADNES (Pflugrath & Messerschmidt, 1991)'
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5323
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_obs          0.0544
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1092P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1431
_refine_ls_wR_factor_obs         0.1362
_reflns_number_observed          1677
_reflns_number_total             1964
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1287.cif
_cod_data_source_block           cages2
_cod_original_cell_volume        1280.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004668
_cod_database_fobs_code          2004668