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

data_7159557
_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         'C84 H20 S4'
_chemical_formula_sum            'C84 H20 S4'
_chemical_formula_weight         1157.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-04 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.212(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.595(6)
_cell_length_b                   17.734(7)
_cell_length_c                   17.811(7)
_cell_measurement_reflns_used    1652
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.38
_cell_measurement_theta_min      2.39
_cell_volume                     4679(3)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.2778
_diffrn_reflns_av_unetI/netI     0.3487
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42299
_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         27.483
_diffrn_reflns_theta_min         1.663
_exptl_absorpt_coefficient_mu    0.266
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             2352.0
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         10721
_refine_ls_number_restraints     350
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.2907
_refine_ls_R_factor_gt           0.0938
_refine_ls_shift/su_max          0.448
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3542
_reflns_number_total             10721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob01270k2.cif
_cod_data_source_block           b2_a
_cod_depositor_comments
'Adding full bibliography for 7159554--7159557.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7159557
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              83918