Topoisomers and aromaticity of a redox active 50π core-modified isophlorinoid.
Udaya, Hosahalli S.; Basavarajappa, Ashokkumar; Gopalakrishna, Tullimilli Y.; Anand, Venkataramanarao G.; Chemical communications (Cambridge, England)  (2022) –; doi:10.1039/d2cc05637b

data_7131051
_publ_section_title
;
 Topoisomers and aromaticity of a redox active 50&#x3c0; core-modified
 isophlorinoid.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc05637b
_journal_year                    2022
_chemical_formula_moiety
'C110 H20 F50 S10, 2(Cl6 Sb), 4(C2 H4 Cl2) [+ solvent]'
_chemical_formula_sum            'C118 H36 Cl20 F50 S10 Sb2'
_chemical_formula_weight         3676.57
_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-2019/1
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                81.290(8)
_cell_angle_beta                 69.677(8)
_cell_angle_gamma                70.253(8)
_cell_formula_units_Z            1
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_cell_length_b                   15.004(5)
_cell_length_c                   18.787(6)
_cell_measurement_reflns_used    9284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.77
_cell_measurement_theta_min      2.30
_cell_volume                     3443.6(19)
_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-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1265
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            117976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.295
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Metallic blue'
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       Block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         12125
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0490P)^2^+15.1027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1415
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7841
_reflns_number_total             12125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc05637b2.cif
_cod_data_source_block           10_dication
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3443.7(19)
_cod_database_code               7131051
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              92659
_shelx_hkl_checksum              23533
_shelx_fab_checksum              29595