Aromatic Bent-Core Liquid Crystals: an Opportunity for Introducing Terdentate Binding Units into Mesophases
Homayoun Nozary; Claude Piguet; Jean-Pierre Rivera; Paul Tissot; Pierre-Yves Morgantini; Jacques Weber; Bernardinelli, Gérald; Jean-Claude G. Bnzli; Robert Deschenaux; Bertrand Donnio; Daniel Guillon; Chemistry of Materials  (2002) –; doi:

data_4000136
_publ_section_title
;
Aromatic Bent-Core Liquid Crystals: an Opportunity for Introducing
Terdentate Binding Units into Mesophases
;
_journal_name_full               'Chemistry of Materials'
_journal_year                    2002
_chemical_formula_moiety
;
Lu (C75 H85 N5 O10) (C F3 C O2)3 (H2 O)
;
_chemical_formula_sum            'C81 H87 F9 Lu N5 O17'
_chemical_formula_weight         1748.7
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.803(11)
_cell_angle_beta                 79.667(11)
_cell_angle_gamma                89.016(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6773(11)
_cell_length_b                   14.6177(11)
_cell_length_c                   20.809(2)
_cell_measurement_reflns_used    7996
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.0
_cell_volume                     3966.3(7)
_diffrn_detector_area_resol_mean 6
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .067
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            .391100+05
_diffrn_reflns_theta_max         25.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.34
_exptl_absorpt_correction_T_max  .9517
_exptl_absorpt_correction_T_min  .7843
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .11
_exptl_crystal_size_min          .04
_refine_diff_density_max         1.195
_refine_diff_density_min         -2.265
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .989
_refine_ls_hydrogen_treatment
;
Observed and refined with a fixed value of Uiso for hydrogen atoms
of the water molecule.
All other H atoms calculated.
;
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         9083
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0003(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .04
_reflns_number_gt                9083
_reflns_number_total             .143570+05
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C81 H87 N5 O17 F9 Lu'
_cod_database_code               4000136