Reversible π-system switching of thiophene-fused thiahexaphyrins by solvent and oxidation/reduction.
Higashino, Tomohiro; Kumagai, Atsushi; Sakaki, Shigeyoshi; Imahori, Hiroshi; Chemical science 9 (2018) 7528–7539; doi:10.1039/c8sc02448k

data_1549785
_publ_section_title
;
 Reversible \p-system switching of thiophene-fused thiahexaphyrins by
 solvent and oxidation/reduction.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              7528
_journal_page_last               7539
_journal_paper_doi               10.1039/c8sc02448k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C56 H13 F20 N5 S3, 1.5(C6 H5 Cl)'
_chemical_formula_sum            'C65 H20.5 Cl1.5 F20 N5 S3'
_chemical_formula_weight         1400.70
_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-2014
_audit_update_record
;
2018-05-07 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                94.738(3)
_cell_angle_beta                 102.606(4)
_cell_angle_gamma                93.061(5)
_cell_formula_units_Z            4
_cell_length_a                   13.765(3)
_cell_length_b                   17.271(3)
_cell_length_c                   24.190(5)
_cell_measurement_reflns_used    11707
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5029
_cell_measurement_theta_min      3.0078
_cell_volume                     5577.9(19)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Saturn70 CCD (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.1085
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44377
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.008
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2786
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.104
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1956
_refine_ls_number_reflns         23504
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.1121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1899P)^2^+4.1872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3026
_refine_ls_wR_factor_ref         0.3578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13238
_reflns_number_total             23504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc02448k2.cif
_cod_data_source_block           1101ku
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2019-08-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1549784--1549785.cif.
;
_cod_original_cell_volume        5577.7(19)
_cod_original_formula_moiety     '2(C56 H13 F20 N5 S3), 2(C6 H5 Cl), C6 Cl'
_cod_original_formula_sum        'C130 H36 Cl3 F40 N10 S6'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     2796.40
_cod_database_code               1549785
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2014-3
_shelx_res_checksum              90330