Carborane-Containing Liquid Crystals: Synthesis and Structural, Conformational, Thermal, and Spectroscopic Characterization of Diheptyl and Diheptynyl Derivatives of p-Carboranes
Piotr Kaszynski; Serhii Pakhomov; Kris F. Tesh; Victor G. Young; Inorganic Chemistry 40 (2001) 6622–6631; doi:10.1021/ic010663x

data_4320724
_publ_section_title
;
 Carborane-Containing Liquid Crystals: Synthesis and Structural,
 Conformational, Thermal, and Spectroscopic Characterization of Diheptyl
 and Diheptynyl Derivatives of p-Carboranes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6622
_journal_page_last               6631
_journal_paper_doi               10.1021/ic010663x
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        'Prof. P. Kaszynski - Vanderbilt University'
_chemical_formula_sum            'C18 H46 B16'
_chemical_formula_weight         435.51
_chemical_name_common            poitr
_chemical_name_systematic
;
  ?
;
_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
_cell_angle_alpha                94.88(2)
_cell_angle_beta                 95.72(3)
_cell_angle_gamma                101.47(1)
_cell_formula_units_Z            2
_cell_length_a                   11.646(6)
_cell_length_b                   12.026(4)
_cell_length_c                   10.736(2)
_cell_measurement_temperature    193(2)
_cell_volume                     1457.8(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'MSC AFC6S'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4572
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Rod
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.147
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.2546
_refine_ls_R_factor_obs          0.1423
_refine_ls_shift/esd_max         -0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2395P)^2^+5.9634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.5643
_refine_ls_wR_factor_obs         0.3870
_reflns_number_observed          2090
_reflns_number_total             4325
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010663x_1.cif
_cod_data_source_block           poitrz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2395P)^2^+5.9634P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2395P)^2^+5.9634P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320724