Rigid tetracatenar liquid crystals derived from 1,10-phenanthroline
Cardinaels, Thomas; Ramaekers, Jan; Nockemann, Peter; Driesen, Kris; Van Hecke, Kristof; Van Meervelt, Luc; Wang, Guojie; De Feyter, Steven; Iglesias, Eva Fernandez; Guillon, Daniel; Donnio, Bertrand; Binnemans, Koen; Bruce, Duncan W.; Soft Matter 4 (2008) 2172–; doi:10.1039/b805235b

data_1516015
_publ_section_title
;
 Rigid tetracatenar liquid crystals derived from 1,10-phenanthroline
;
_journal_issue                   11
_journal_name_full               'Soft Matter'
_journal_page_first              2172
_journal_paper_doi               10.1039/b805235b
_journal_volume                  4
_journal_year                    2008
_chemical_formula_moiety         'C68 H72 N2 O4'
_chemical_formula_sum            'C68 H72 N2 O4'
_chemical_formula_weight         981.28
_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                118.281(2)
_cell_angle_beta                 100.373(2)
_cell_angle_gamma                94.895(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3183(4)
_cell_length_b                   17.5597(6)
_cell_length_c                   17.9247(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2758.18(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_sigmaI/netI    0.1707
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10058
_diffrn_reflns_theta_full        71.24
_diffrn_reflns_theta_max         71.24
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   WinGX
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1052.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    restr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.0796
_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^)+(0.0791P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2328
_reflns_number_gt                4633
_reflns_number_total             10058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805235b.txt
_cod_data_source_block           wg73
_cod_database_code               1516015