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_7237904
_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            'C36 H38 N6 O6'
_chemical_formula_weight         650.72
_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                97.6867(14)
_cell_angle_beta                 103.3143(14)
_cell_angle_gamma                93.6974(14)
_cell_formula_units_Z            4
_cell_length_a                   10.5345(5)
_cell_length_b                   17.8146(8)
_cell_length_c                   18.0404(8)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      78.83
_cell_measurement_theta_min      2.55
_cell_volume                     3249.0(3)
_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      134(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_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  0.0328
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            252621
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.534
_diffrn_reflns_theta_min         2.515
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.754
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_exptl_absorpt_correction_T_min  0.65
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_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         13947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0620P)^2^+0.5693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12046
_reflns_number_total             13947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc02787d3.cif
_cod_data_source_block           sk_lc005m
_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_database_code               7237904
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              49831