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_4320726
_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 H50 B20'
_chemical_formula_weight         482.78
_chemical_name_common            97297
_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                82.532(2)
_cell_angle_beta                 72.305(2)
_cell_angle_gamma                79.744(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2206(2)
_cell_length_b                   10.2466(2)
_cell_length_c                   10.9447(4)
_cell_measurement_temperature    173(2)
_cell_volume                     756.63(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4249
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.049
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_description       Block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0089(54)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.180
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_restrained_S_obs      1.180
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_obs          0.0620
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1637
_refine_ls_wR_factor_obs         0.1432
_reflns_number_observed          1478
_reflns_number_total             2563
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010663x_3.cif
_cod_data_source_block           97297
_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.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.0000P] 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^)+(0.0830P)^2^+0.0000P] 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               4320726