Cyclic tris-[5]helicenes with single and triple twisted Möbius topologies and Möbius aromaticity.
Naulet, Guillaume; Sturm, Ludmilla; Robert, Antoine; Dechambenoit, Pierre; Röhricht, Fynn; Herges, Rainer; Bock, Harald; Durola, Fabien; Chemical science 9 (2018) 8930–8936; doi:10.1039/c8sc02877j

data_1550250
_publ_section_title
;
 Cyclic tris-[5]helicenes with single and triple twisted M\"obius
 topologies and M\"obius aromaticity.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              8930
_journal_page_last               8936
_journal_paper_doi               10.1039/c8sc02877j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         '2(C102 H84 O24), 8(C6 H12)'
_chemical_formula_sum            'C252 H264 O48'
_chemical_formula_weight         4060.62
_chemical_name_systematic        'C3 cyclo-tris-[5]helicene'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-27 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.592(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.450(2)
_cell_length_b                   33.881(4)
_cell_length_c                   34.509(4)
_cell_measurement_reflns_used    9745
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      18.17
_cell_measurement_theta_min      2.17
_cell_volume                     22104(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            723389
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        19.337
_diffrn_reflns_theta_max         19.337
_diffrn_reflns_theta_min         0.854
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             8640
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2560
_refine_ls_number_reflns         17552
_refine_ls_number_restraints     470
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.1603
_refine_ls_R_factor_gt           0.1449
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1578P)^2^+134.9645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3497
_refine_ls_wR_factor_ref         0.3592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15618
_reflns_number_total             17552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02877j2.cif
_cod_data_source_block           2
_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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1550250--1550251.cif.
;
_cod_database_code               1550250
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.953
_shelx_estimated_absorpt_t_max   0.997