A simple entry into nido-C2B10 clusters: HCl promoted cleavage of the C‒C bond in ortho-carboranyl diphosphines
Charmant, Jonathan P. H.; Haddow, Mairi F.; Mistry, Rakesh; Norman, Nicholas C.; Orpen, A. Guy; Pringle, Paul G.; Dalton Transactions  (2008) 1409–1411; doi:10.1039/b719404h

data_7003771
_publ_section_title
;
 A simple entry into nido-C2B10 clusters: HCl promoted cleavage of the
 C--C bond in ortho-carboranyl diphosphines
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1409
_journal_page_last               1411
_journal_paper_doi               10.1039/b719404h
_journal_year                    2008
_chemical_formula_moiety         'C18 H48 B10 O0.12 P2'
_chemical_formula_sum            'C18 H48 B10 O0.12 P2'
_chemical_formula_weight         436.52
_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                70.82(2)
_cell_angle_beta                 80.68(2)
_cell_angle_gamma                89.78(3)
_cell_formula_units_Z            2
_cell_length_a                   8.964(3)
_cell_length_b                   10.496(3)
_cell_length_c                   15.234(4)
_cell_measurement_reflns_used    3152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      140.07
_cell_measurement_theta_min      6.23
_cell_volume                     1334.0(7)
_computing_cell_refinement       'SMART v5.625 (Bruker-AXS, 1997-2001)'
_computing_data_collection       'SMART v5.625 (Bruker-AXS, 1997-2001)'
_computing_data_reduction
;
SAINT v7.06A (Bruker-AXS, 1997-2003) & SHELXTL v6.14 (Bruker-AXS, 2003)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.602
_diffrn_detector_type            'Bruker-AXS SMART 6000'
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      'frames, 0.3\% width'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS D8'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass fibre'
_diffrn_radiation_collimation    'Osmic CMF12-38Cu6 (blue) mirror optics'
_diffrn_radiation_monochromator  'Osmic CMF12-38Cu6 (blue) mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10218
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         3.12
_diffrn_source                   rotating-anode
_diffrn_source_current           120
_diffrn_source_power             4.8
_diffrn_source_size              '3 x 0.3mm'
_diffrn_source_target            Cu
_diffrn_source_type              'MAC Science M18XCE'
_diffrn_source_voltage           40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.05 (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0678
_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^)+(0.1078P)^2^+0.4733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                3645
_reflns_number_total             4529
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b719404h.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray'
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 
;
_cod_original_cell_volume        1334.1(7)
_cod_database_code               7003771