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_4000135
_publ_section_title
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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         'C63 H61 N5 O10'
_chemical_formula_sum            'C63 H61 N5 O10'
_chemical_formula_weight         1048.3
_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                102.886(8)
_cell_angle_beta                 99.294(7)
_cell_angle_gamma                90.223(8)
_cell_formula_units_Z            2
_cell_length_a                   9.7295(6)
_cell_length_b                   13.7023(10)
_cell_length_c                   20.9998(14)
_cell_measurement_reflns_used    7665
_cell_measurement_temperature    200
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4.3
_cell_volume                     2691.0(4)
_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  .044
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            .214660+05
_diffrn_reflns_theta_max         26.
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .09
_exptl_absorpt_correction_T_max  .9935
_exptl_absorpt_correction_T_min  .9718
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          .29
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .08
_refine_diff_density_max         .36
_refine_diff_density_min         -.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.016
_refine_ls_hydrogen_treatment    calculated
_refine_ls_number_parameters     752
_refine_ls_number_reflns         5436
_refine_ls_R_factor_gt           .053
_refine_ls_shift/su_max          .017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .056
_reflns_number_gt                5287
_reflns_number_total             9820
_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 
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_cod_database_code               4000135