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_7130326
_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         '2(C37 H13 F10 S2 Se2), 5(C6 H6)'
_chemical_formula_sum            'C104 H56 F20 S4 Se4'
_chemical_formula_weight         2129.56
_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
;
2022-06-29 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.718(8)
_cell_angle_beta                 109.418(7)
_cell_angle_gamma                98.519(8)
_cell_formula_units_Z            2
_cell_length_a                   13.490(5)
_cell_length_b                   18.005(6)
_cell_length_c                   19.696(7)
_cell_measurement_reflns_used    5323
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.36
_cell_volume                     4452(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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0966
_diffrn_reflns_av_unetI/netI     0.1128
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68297
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.534
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              micro-focus
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       needle
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         17498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0199P)^2^+2.3474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10134
_reflns_number_total             17498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02970g2.cif
_cod_data_source_block           pm_5_0m_a
_cod_database_code               7130326
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.699
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              9592
_shelx_hkl_checksum              19352