The influence of the molecular dipole on the electronic structure of isomeric icosahedral dicarbadodecaborane and phosphacarbadodecaborane molecular films.
Balaz, Snjezana; Caruso, A. N.; Platt, N. P.; Dimov, D. I.; Boag, N. M.; Brand, J. I.; Losovyj, Ya B.; Dowben, P. A.; The journal of physical chemistry. B 111 (2007) 7009–7016; doi:10.1021/jp0703760

data_1505078
_publ_section_title
;
 The influence of the molecular dipole on the electronic structure of
 isomeric icosahedral dicarbadodecaborane and phosphacarbadodecaborane
 molecular films.
;
_journal_issue                   25
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              7009
_journal_page_last               7016
_journal_paper_doi               10.1021/jp0703760
_journal_volume                  111
_journal_year                    2007
_chemical_formula_moiety         'C H11 B10 P'
_chemical_formula_sum            'C H11 B10 P'
_chemical_formula_weight         162.17
_chemical_name_systematic
;
 closo-1-phospha-7-carbadodecaborane 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   9.7418(14)
_cell_length_b                   9.7418(14)
_cell_length_c                   9.7418(14)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      3.62
_cell_volume                     924.5(2)
_computing_cell_refinement       'XSCANS v2.20 (Siemens, 1996)'
_computing_data_collection       'XSCANS v2.20 (Siemens, 1996)'
_computing_data_reduction        'XSCANS v2.20 (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL-PLUS v5.03 (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-PLUS v5.03 (Siemens, 1995)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'profile fitting of \q/2\q scans'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1434
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
  8 reflections having 2\q between 13.90 and 30.20 degrees giving 134 
 \y scans for parameter estimation 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.099
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0692P)^2^+0.1174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                295
_reflns_number_total             356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp0703760si20070116_031226.cif
_cod_data_source_block           17CB10H11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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      Pa-3
_cod_database_code               1505078