3D and 2D Supramolecular Assemblies and Thermotropic Behavior of a Carbo-benzenic Mesogen
Zhu, Chongwei; Wang, Tsai-Hui; Su, Chien-Jhang; Lee, Shern-Long; Rives, Arnaud; Duhayon, Carine; Kauffmann, Brice; Maraval, Valérie; CHEN, Chun-hsien; Hsu, Hsiu-Fu; Chauvin, Remi; Chem. Commun.  (2017) –; doi:10.1039/C7CC02430D

data_7120103
_publ_section_title
;
 3D and 2D Supramolecular Assemblies and Thermotropic Behavior of a
 Carbo-benzenic Mesogen
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC02430D
_journal_year                    2017
_chemical_formula_moiety         'C130 H174 O6'
_chemical_formula_sum            'C130 H174 O6'
_chemical_formula_weight         1832.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2017-04-27 deposited with the CCDC.
2017-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   49.45(2)
_cell_length_b                   15.293(11)
_cell_length_c                   7.3526(14)
_cell_measurement_reflns_used    1114
_cell_measurement_temperature    100
_cell_measurement_theta_max      51
_cell_measurement_theta_min      6
_cell_volume                     5558(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4780
_diffrn_reflns_theta_full        25.143
_diffrn_reflns_theta_max         51.312
_diffrn_reflns_theta_min         5.855
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9377
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3147
_refine_ls_R_factor_gt           0.2568
_refine_ls_shift/su_max          0.0027119
_refine_ls_shift/su_mean         0.0004798
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 26.0 31.6 21.7 6.93 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3463
_refine_ls_wR_factor_gt          0.2735
_refine_ls_wR_factor_ref         0.2680
_reflns_limit_h_max              50
_reflns_limit_h_min              -49
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_gt                2738
_reflns_number_total             4780
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_r_factor_ref   0.2493
_oxford_reflns_number_all        4762
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c7cc02430d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        5558(2)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7120103