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_4320725
_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 H38 B16'
_chemical_formula_weight         427.44
_chemical_name_common            97304
_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                78.516(1)
_cell_angle_beta                 88.105(2)
_cell_angle_gamma                65.263(1)
_cell_formula_units_Z            2
_cell_length_a                   9.4761(2)
_cell_length_b                   10.4243(1)
_cell_length_c                   16.1992(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1421.98(5)
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7813
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.047
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_description       'Irregular plate'
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.931
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.945
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_obs          0.0706
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2080
_refine_ls_wR_factor_obs         0.1773
_reflns_number_observed          2480
_reflns_number_total             4742
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010663x_2.cif
_cod_data_source_block           97304
_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^)+(0.1142P)^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^)+(0.1142P)^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               4320725