Thermotropic liquid crystals based on 1,8,9,16-tetrasubstituted tetraphenylenes and their structure–property relationship studies
Hau, Chun-Kit; Chui, Stephen Sin-Yin; Lu, Wei; Che, Chi-Ming; Cheng, Ping-Shing; Mak, Thomas C. W.; Miao, Qian; Wong, Henry N. C.; Chemical Science 2 (2011) 1068–; doi:10.1039/c1sc00053e

data_1515543
_publ_section_title
;
 Thermotropic liquid crystals based on 1,8,9,16-tetrasubstituted
 tetraphenylenes and their structure--property relationship studies
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              1068
_journal_paper_doi               10.1039/c1sc00053e
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C48 H64 O8'
_chemical_formula_weight         768.99
_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                85.812(2)
_cell_angle_beta                 77.077(2)
_cell_angle_gamma                67.470(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6286(9)
_cell_length_b                   13.2786(10)
_cell_length_c                   14.6898(10)
_cell_measurement_temperature    296(2)
_cell_volume                     2217.5(3)
_computing_cell_refinement       SAINT(Bruker,2001)
_computing_data_collection       APEX2(Bruker,2003)
_computing_data_reduction        APEX2(Bruker,2003)
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37088
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1681
_refine_ls_R_factor_gt           0.0670
_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^)+(0.0911P)^2^+0.2310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.2093
_reflns_number_gt                3790
_reflns_number_total             8687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00053e.txt
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515543