Monothia [22]pentaphyrin(2.0.1.1.0): a core-modified isomer of sapphyrin
Sahoo, Sipra Sucharita; Sahoo, Sameeta; Panda, Pradeepta K.; Dalton Transactions  (2022) –; doi:10.1039/D2DT00698G

data_7710074
_publ_section_title
;
 Monothia [22]pentaphyrin(2.0.1.1.0): a core-modified isomer of sapphyrin
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00698G
_journal_year                    2022
_chemical_formula_moiety         'C38 H28 N4 S'
_chemical_formula_sum            'C38 H28 N4 S'
_chemical_formula_weight         572.2
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.562(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4940(3)
_cell_length_b                   22.0708(8)
_cell_length_c                   20.4806(8)
_cell_measurement_reflns_used    6994
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      25.9990
_cell_measurement_theta_min      2.6300
_cell_volume                     5645.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_diffrn_ambient_temperature      109(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1331
_diffrn_reflns_av_unetI/netI     0.1267
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_refln_scan_width         0.5
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24633
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.874
_exptl_absorpt_coefficient_mu    0.151
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             3150
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5472
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0723
_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^)+(0.0967P)^2^+0.8008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3144
_reflns_number_total             5472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00698g3.cif
_cod_data_source_block           sapphycene
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7710074
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              37779