Aromaticity switching via azulene transformations in azulene-bridged A,D-dithiahexaphyrin.
Białek, Michał J; Latos-Grażyński, Lechosław; Chemical communications (Cambridge, England) 54 (2018) 1837–1840; doi:10.1039/c7cc08754c

data_7121016
_publ_section_title
;
 Aromaticity switching via azulene transformations in azulene-bridged
 A,D-dithiahexaphyrin.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1837
_journal_page_last               1840
_journal_paper_doi               10.1039/c7cc08754c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C68 H46 N4 S2'
_chemical_formula_sum            'C68 H46 N4 S2'
_chemical_formula_weight         983.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-10-01 deposited with the CCDC.
2017-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                87.92(5)
_cell_angle_beta                 79.12(4)
_cell_angle_gamma                75.01(3)
_cell_formula_units_Z            2
_cell_length_a                   13.296(3)
_cell_length_b                   13.957(3)
_cell_length_c                   17.986(4)
_cell_measurement_reflns_used    3888
_cell_measurement_temperature    168(120)
_cell_measurement_theta_max      28.1034
_cell_measurement_theta_min      2.8584
_cell_volume                     3165.9(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      168(120)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.1598
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19968
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.865
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_description       parallelepipped
_exptl_crystal_F_000             1028
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: deuterated chloroform'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         10727
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0722
_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^)+(0.0658P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5865
_reflns_number_total             10727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08754c2.cif
_cod_data_source_block           HexAz
_cod_depositor_comments
'Adding full bibliography for 7121016--7121017.cif.'
_cod_database_code               7121016
_shelxl_version_number           2013-2
_shelx_res_checksum              38222