Isomeric icosaboranes B~20~H~26~: the synchrotron structure of 1,1'-bis(<i>nido</i>-decaboranyl)
Bould, Jonathan; William Clegg; Kennedy, John D.; Simon J. Teat; Acta Crystallographica Section C 57 (2001) 779–780; doi:10.1107/S0108270101003407

data_2012069
_publ_section_title
;
 Isomeric icosaboranes B~20~H~26~: the synchrotron structure of
 1,1'-bis(<i>nido</i>-decaboranyl)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              779
_journal_page_last               780
_journal_paper_doi               10.1107/S0108270101003407
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'B20 H26'
_chemical_formula_sum            'B20 H26'
_chemical_formula_weight         242.41
_chemical_name_systematic
;
1,1'-bis(nido-decaboranyl)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6601(5)
_cell_length_b                   10.5515(5)
_cell_length_c                   14.5604(6)
_cell_measurement_reflns_used    5421
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.4
_cell_measurement_theta_min      2.7
_cell_volume                     1637.75(13)
_computing_cell_refinement       'SAINT (Siemens, 1997)'
_computing_data_collection       'SMART (Siemens, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max .934
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .6890
_diffrn_reflns_av_R_equivalents  .0558
_diffrn_reflns_av_sigmaI/netI    .0466
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10589
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         29.4
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .036
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    .983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             504
_exptl_crystal_size_max          .03
_exptl_crystal_size_mid          .03
_exptl_crystal_size_min          .03
_refine_diff_density_max         .38
_refine_diff_density_min         -.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          .0781
_refine_ls_R_factor_gt           .0558
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.3725P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1503
_reflns_number_gt                1746
_reflns_number_total             2301
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1315.cif
_cod_data_source_block           I
_cod_database_code               2012069
_cod_database_fobs_code          2012069