Improving the mesomorphic behaviour of supramolecular liquid crystals by resonance-assisted hydrogen bonding
Saccone, Marco; Pfletscher, Michael; Kather, Sven; Wölper, Christoph; Daniliuc, Constantin; Mezger, Markus; Giese, Michael; Journal of Materials Chemistry C 7 (2019) 8643–; doi:10.1039/C9TC02787D

data_7237905
_publ_section_title
;
 Improving the mesomorphic behaviour of supramolecular liquid crystals by
 resonance-assisted hydrogen bonding
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8643
_journal_paper_doi               10.1039/C9TC02787D
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C58 H70 N10 O7'
_chemical_formula_weight         1019.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-21 deposited with the CCDC.	2019-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                100.6069(12)
_cell_angle_beta                 108.1099(11)
_cell_angle_gamma                111.4086(11)
_cell_formula_units_Z            2
_cell_length_a                   13.6197(4)
_cell_length_b                   14.7142(5)
_cell_length_c                   16.3128(5)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      77.50
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_cell_volume                     2724.37(16)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            186048
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.263
_diffrn_reflns_theta_min         3.026
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.75
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+1.0349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10051
_reflns_number_total             11717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc02787d4.cif
_cod_data_source_block           sk_lc038m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2724.36(15)
_cod_database_code               7237905
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.806
_shelx_estimated_absorpt_t_max   0.890
_shelx_res_checksum              44662