Tailoring Diradicaloid Properties of Expanded Isophlorinoids with Systematic Core-Modification
Ambhore, Madan Digambar; SHUKLA, PRAGATI; Gonnade, Rajesh G.; Anand, Venkataramanarao Govindan; Chemical Communications  (2022) –; doi:10.1039/D2CC02970G

data_7130327
_publ_section_title
;
 Tailoring Diradicaloid Properties of Expanded Isophlorinoids with
 Systematic Core-Modification
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02970G
_journal_year                    2022
_chemical_formula_moiety         'C74 H26 F20 O4 S4, 3(C H Cl3)'
_chemical_formula_sum            'C77 H29 Cl9 F20 O4 S4'
_chemical_formula_weight         1845.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-21 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                106.352(9)
_cell_angle_beta                 94.537(9)
_cell_angle_gamma                100.804(10)
_cell_formula_units_Z            2
_cell_length_a                   13.895(6)
_cell_length_b                   15.650(7)
_cell_length_c                   17.908(8)
_cell_measurement_reflns_used    2140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      2.64
_cell_volume                     3634(3)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS-Photon 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'D8 VENTURE APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2357
_diffrn_reflns_av_unetI/netI     0.2900
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64035
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.554
_diffrn_reflns_theta_min         1.535
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              micro-focus
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.0961
_exptl_absorpt_correction_T_min  0.0521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       needle
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.0032(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         18129
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.2931
_refine_ls_R_factor_gt           0.1205
_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^)+(0.1902P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2935
_refine_ls_wR_factor_ref         0.3915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6524
_reflns_number_total             18129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02970g2.cif
_cod_data_source_block           10
_cod_database_code               7130327
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              12236
_shelx_hkl_checksum              44962