Two isostructural carboranes: 3-phenyl-1,2-dicarba-<i>closo</i>-dodecaborane(12) and 1-phenyl-1,7-dicarba-<i>closo</i>-dodecaborane(12)
Grintselev-Knyazev, Gennadii V.; Lyssenko, Konstantin A.; Antipin, Mikhail Yu.; Knyazev, Sergey P.; Kirin, Valerii N.; Chernyshev, Eugenii A.; Acta Crystallographica Section C 57 (2001) 827–829; doi:10.1107/S0108270101005455

data_2012062
_publ_section_title
;
 Two isostructural carboranes:
 3-phenyl-1,2-dicarba-<i>closo</i>-dodecaborane(12) and
 1-phenyl-1,7-dicarba-<i>closo</i>-dodecaborane(12)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              827
_journal_page_last               829
_journal_paper_doi               10.1107/S0108270101005455
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C8 H16 B10'
_chemical_formula_moiety         'C8 H16 B10'
_chemical_formula_sum            'C8 H16 B10'
_chemical_formula_weight         220.31
_chemical_name_common            3-phenyl-1,2-dicarba-closo-dodecaborane(12)
_chemical_name_systematic
;
3-phenyl-1,2-dicarba-closo-dodecaborane(12)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 99.195(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.378(2)
_cell_length_b                   9.725(2)
_cell_length_c                   12.699(3)
_cell_measurement_reflns_used    890
_cell_measurement_temperature    110.0(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1265.2(5)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SMART and SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      110.0(2)
_diffrn_measured_fraction_theta_full .961
_diffrn_measured_fraction_theta_max .961
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_av_sigmaI/netI    .029
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49186
_diffrn_reflns_theta_full        52.8
_diffrn_reflns_theta_max         52.8
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    .053
_exptl_absorpt_correction_T_max  .987
_exptl_absorpt_correction_T_min  .981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .25
_refine_diff_density_max         .363
_refine_diff_density_min         -.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .955
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         14343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .955
_refine_ls_R_factor_all          .071
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.091P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .142
_reflns_number_gt                9409
_reflns_number_total             14343
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1073.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012062
_cod_database_fobs_code          2012062