Extended tetrathiafulvalene with a pentaleno[1,2-<i>b</i>:4,5-<i>b</i>']difluorene core - a donor-acceptor multi-redox system.
Granhøj, Jeppe; Pedersen, Viktor Bliksted Roug; Mikkelsen, Kurt V.; Nielsen, Mogens Brøndsted; Organic & biomolecular chemistry 22 (2024) 9259–9265; doi:10.1039/d4ob01755b

data_7160237
_publ_section_title
;
 Extended tetrathiafulvalene with a
 pentaleno[1,2-<i>b</i>:4,5-<i>b</i>']difluorene core - a donor-acceptor
 multi-redox system.
;
_journal_issue                   47
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9259
_journal_page_last               9265
_journal_paper_doi               10.1039/d4ob01755b
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C78 H86 S8'
_chemical_formula_sum            'C78 H86 S8'
_chemical_formula_weight         1279.94
_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
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V143 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-10-03 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.82
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   22.963(2)
_cell_length_b                   16.7610(13)
_cell_length_c                   26.077(3)
_cell_measurement_reflns_used    6411
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.143
_cell_measurement_theta_min      2.2255
_cell_volume                     9965.6(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       APEX4
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2217
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            379747
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.447
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             4092
_exptl_crystal_recrystallization_method
'Slow diffusion of heptane into a solution of the compound in carbon disulfide.'
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00069(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         24742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+4.2325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15979
_reflns_number_total             24742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob01755b2.cif
_cod_data_source_block           mo_D8V6027_0m_a
_cod_depositor_comments
'Adding full bibliography for 7160236--7160237.cif.'
_cod_original_cell_volume        9965.9(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7160237
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.978
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_shelx_res_checksum              18668