1,2-Di(phenylethynyl)ethenes with axially chiral, 2,2'-bridged 1,1'-binaphthyl substituents: potent cholesteric liquid-crystal inducers.
Wu, Yi-Lin; Ferroni, Fiammetta; Pieraccini, Silvia; Schweizer, W. Bernd; Frank, Brian B.; Spada, Gian Piero; Diederich, François; Organic & biomolecular chemistry 10 (2012) 8016–8026; doi:10.1039/c2ob25983d

data_7152638
_publ_section_title
;
 1,2-Di(phenylethynyl)ethenes with axially chiral, 2,2'-bridged
 1,1'-binaphthyl substituents: potent cholesteric liquid-crystal inducers.
;
_journal_issue                   39
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8016
_journal_page_last               8026
_journal_paper_doi               10.1039/c2ob25983d
_journal_volume                  10
_journal_year                    2012
_chemical_compound_source        'LOC ETH Zurich'
_chemical_formula_moiety         'C31 H25 N O4 S2 Si '
_chemical_formula_sum            'C31 H25 N O4 S2 Si'
_chemical_formula_weight         567.758
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.503(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5751(3)
_cell_length_b                   14.6142(5)
_cell_length_c                   10.3886(3)
_cell_measurement_reflns_used    38935
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1419.23(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.04575
_diffrn_orient_matrix_UB_12      0.08162
_diffrn_orient_matrix_UB_13      -0.05185
_diffrn_orient_matrix_UB_21      -0.00804
_diffrn_orient_matrix_UB_22      -0.03317
_diffrn_orient_matrix_UB_23      -0.05931
_diffrn_orient_matrix_UB_31      -0.07715
_diffrn_orient_matrix_UB_32      0.05745
_diffrn_orient_matrix_UB_33      -0.02167
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14801
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.30
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             592
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .045
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                5460
_reflns_number_total             5814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25983d.txt
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C31 H25 N O4 S2 Si '
_cod_database_code               7152638