Organic dopant cyclization and significantly improved RTP properties.
Zhang, Shiguo; Liu, Guanyu; Mao, Zhichao; Xue, Shanfeng; Sun, Qikun; Yang, Wenjun; Chemical science 15 (2024) 19886–19892; doi:10.1039/d4sc06213b

data_1572985
_publ_section_title
;
 Organic dopant cyclization and significantly improved RTP properties.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              19886
_journal_page_last               19892
_journal_paper_doi               10.1039/d4sc06213b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C31 H19 N O'
_chemical_formula_sum            'C31 H19 N O'
_chemical_formula_weight         421.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.736(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0420(2)
_cell_length_b                   25.7448(7)
_cell_length_c                   9.2981(2)
_cell_measurement_reflns_used    6200
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      68.66
_cell_measurement_theta_min      3.43
_cell_volume                     2111.20(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19509
_diffrn_reflns_point_group_measured_fraction_full 0.830
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.716
_diffrn_reflns_theta_min         3.433
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4374
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1589 before and 0.0856 after correction.
The Ratio of minimum to maximum transmission is 0.5808.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 1517 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         6434
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1685P)^2^+0.2435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2506
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_full    0.661
_reflns_Friedel_fraction_max     0.655
_reflns_number_gt                4758
_reflns_number_total             6434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc06213b2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1572984--1572985.cif.'
_cod_database_code               1572985
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.876
_shelx_estimated_absorpt_t_min   0.855
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H24-H27
 2.5 with sigma of 0.02
 H49-H52
 2.5 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C11(H11), C35(H35), C27(H27), C46(H46), C39(H39), C41(H41), C30(H30),
 C59(H59), C60(H60), C42(H42), C8(H8), C17(H17), C28(H28), C29(H29), C58(H58),
 C9(H9), C3(H3), C32(H32), C40(H40), C16(H16), C47(H47), C49(H49), C15(H15),
 C10(H10), C1(H1), C2(H2), C48(H48), C34(H34), C21(H21), C52(H52), C55(H55),
 C24(H24), C33(H33), C22(H22), C53(H53), C23(H23), C54(H54)
;
_shelx_res_checksum              90444
_shelx_hkl_checksum              14321
_olex2_submission_special_instructions 'No special instructions were received'