New All-Aromatic Liquid Crystal Architectures
Zafiropoulos, Nicholas A.; Choi, E-Joon; Dingemans, Theo; Lin, Wenbin; Samulski, Edward T.; Chemistry of Materials 20 (2008) 3821–; doi:10.1021/cm701862w

data_4001091
_publ_section_title
;
 New All-Aromatic Liquid Crystal Architectures
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3821
_journal_paper_doi               10.1021/cm701862w
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'C0.63 H0.38 N0.13 O0.06'
_chemical_formula_weight         10.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.467(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            48
_cell_length_a                   7.5018(7)
_cell_length_b                   12.1160(12)
_cell_length_c                   26.764(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2412.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9994
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.024
_exptl_crystal_density_diffrn    0.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             264
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0035(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0691P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                3288
_reflns_number_total             5046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm701862w-file002.cif
_cod_data_source_block           c04137
_cod_database_code               4001091