Synthesis, structural peculiarities, and photosensitivity of fluorinated dibenzo-1,2,5,6-tetrathiocines
Buravlev, Alexander A.; Makarov, Alexander Yu.; Salnikov, Georgy E.; Genaev, Alexander M.; Bagryanskaya, Irina Yu.; Nikulshin, Pavel V.; Platonov, Vyacheslav E.; Zibarev, Andrey V.; New Journal of Chemistry 48 (2024) 12807–12816; doi:10.1039/D4NJ02284J

data_7063297
_publ_section_title
;
 Synthesis, structural peculiarities, and photosensitivity of fluorinated
 dibenzo-1,2,5,6-tetrathiocines
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12807
_journal_page_last               12816
_journal_paper_doi               10.1039/D4NJ02284J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C12 H4 F4 S4'
_chemical_formula_sum            'C12 H4 F4 S4'
_chemical_formula_weight         352.39
_chemical_name_systematic
;
 1,4,8,11-tetrafluorodibenzo[d,g][1,2,3,6]tetrathiocine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-25 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.540(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4346(4)
_cell_length_b                   29.235(3)
_cell_length_c                   10.3338(11)
_cell_measurement_reflns_used    4516
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.44
_cell_volume                     1317.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13123
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.896
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0365P)^2^+0.7257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2357
_reflns_number_total             3042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02284j2.cif
_cod_data_source_block           17_gl942f
_cod_depositor_comments
'Adding full bibliography for 7063295--7063298.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063297
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.585
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              28072
_shelx_hkl_checksum              88520