Tetra S-confused porphyrinoids.
Mishra, Vishnu; Udaya, Hosahalli S.; Anand, Venkataramanarao G.; Organic & biomolecular chemistry 21 (2023) 7691–7695; doi:10.1039/d3ob01270k

data_7159555
_publ_section_title
;
 Tetra S-confused porphyrinoids.
;
_journal_issue                   38
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7691
_journal_page_last               7695
_journal_paper_doi               10.1039/d3ob01270k
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C36 H30 S6'
_chemical_formula_sum            'C36 H30 S6'
_chemical_formula_weight         654.96
_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
;
2023-04-12 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                76.667(15)
_cell_angle_beta                 88.760(15)
_cell_angle_gamma                81.168(15)
_cell_formula_units_Z            2
_cell_length_a                   5.446(3)
_cell_length_b                   12.775(6)
_cell_length_c                   22.985(10)
_cell_measurement_reflns_used    1596
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.72
_cell_measurement_theta_min      2.59
_cell_volume                     1537.4(13)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_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  0.1790
_diffrn_reflns_av_unetI/netI     0.2748
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22827
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.404
_diffrn_reflns_theta_min         0.910
_exptl_absorpt_coefficient_mu    0.472
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             684
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.2341
_refine_ls_R_factor_gt           0.0800
_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^)+(0.1000P)^2^+0.1590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.2278
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2993
_reflns_number_total             7543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob01270k2.cif
_cod_data_source_block           TR_1_a
_cod_depositor_comments
'Adding full bibliography for 7159554--7159557.cif.'
_cod_database_code               7159555
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              76170