Polar derivatives of the [closo-1-CB9H10]− cluster as positive Δε additives to nematic hosts
Ringstrand, Bryan; Kaszynski, Piotr; Januszko, Adam; Young, Victor G.; Journal of Materials Chemistry 19 (2009) 9204–; doi:10.1039/b913701g

data_7201467
_publ_section_title
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 Polar derivatives of the [closo-1-CB9H10]&#x2212; cluster as positive
 \D\e additives to nematic hosts
;
_journal_issue                   48
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              9204
_journal_paper_doi               10.1039/b913701g
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C19 H44 B9 N'
_chemical_formula_sum            'C19 H44 B9 N'
_chemical_formula_weight         383.84
_chemical_name_common            cmc0545a
_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-97
_cell_angle_alpha                93.804(9)
_cell_angle_beta                 90.249(10)
_cell_angle_gamma                102.587(10)
_cell_formula_units_Z            2
_cell_length_a                   9.766(2)
_cell_length_b                   10.481(3)
_cell_length_c                   12.098(3)
_cell_measurement_reflns_used    2742
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      17.43
_cell_measurement_theta_min      2.57
_cell_volume                     1205.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'double diamond'
_diffrn_radiation_source         'APS 15-ID-C'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49595
_diffrn_reflns_av_R_equivalents  0.0645
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_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       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18929
_diffrn_reflns_theta_full        17.46
_diffrn_reflns_theta_max         17.46
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.013
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.298
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     264
_refine_ls_number_reflns         4348
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_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0641
_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^)+(0.0925P)^2^+0.8378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                3664
_reflns_number_total             4348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913701g.txt
_cod_data_source_block           cmc0545a
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_sg_symbol_H-M      'P-1 '
_cod_database_code               7201467