Non-innocent P-centers in nonbenzenoid polycyclic aromatic molecules with tunable structures and properties.
Li, Can; Zhou, Wei; Liu, Zhaoxin; Gao, Rong; Mi, Qixi; Ning, Zhijun; Ren, Yi; Chemical science 15 (2024) 18608–18616; doi:10.1039/d4sc05857g

data_1572918
_publ_section_title
;
 Non-innocent P-centers in nonbenzenoid polycyclic aromatic molecules with
 tunable structures and properties.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              18608
_journal_page_last               18616
_journal_paper_doi               10.1039/d4sc05857g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C38 H21 N2 O P S'
_chemical_formula_sum            'C38 H21 N2 O P S'
_chemical_formula_weight         584.60
_chemical_name_systematic        ThBz-CPC-Ox
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-08-23 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.2710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0774(2)
_cell_length_b                   18.4805(5)
_cell_length_c                   17.7635(5)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.95
_cell_measurement_theta_min      4.71
_cell_volume                     2617.00(12)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.006
_diffrn_reflns_theta_min         4.162
_diffrn_source_current           2.5
_diffrn_source_power             0.17465
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1428 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.8229.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic blackish'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_preparation       yellow
_exptl_crystal_recrystallization_method transparent
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0010(2)
_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   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5338
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+1.1885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4718
_reflns_number_total             5338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05857g2.cif
_cod_data_source_block           thbz_cpc_ox_2_0m
_cod_depositor_comments
'Adding full bibliography for 1572918--1572921.cif.'
_cod_database_code               1572918
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 H13-H4
 2.2 with sigma of 0.01
 H23-H29
 2.2 with sigma of 0.01
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C35(H35), C16(H16), C21(H21), C38(H38), C36(H36), C1(H1), C22(H22),
 C32(H32), C2(H2), C14(H14), C20(H20), C3(H3), C15(H15), C30(H30), C31(H31),
 C37(H37)
;
_shelx_res_checksum              28268
_shelx_hkl_checksum              8645
_olex2_exptl_crystal_mounting_method no
_olex2_submission_special_instructions 'No special instructions were received'