A π-stacked pure organic material with room temperature phosphorescence
Zhou, Yunzhe; Deng, Zhonghua; Ji, Zhenyu; Zhang, Ziqing; Chen, Cheng; Wu, Mingyan; New Journal of Chemistry 47 (2023) 7486–7490; doi:10.1039/D3NJ01012K

data_7062403
_publ_section_title
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 A \p-stacked pure organic material with room temperature phosphorescence
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7486
_journal_page_last               7490
_journal_paper_doi               10.1039/D3NJ01012K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C75 H54 N6'
_chemical_formula_sum            'C75 H54 N6'
_chemical_formula_weight         1039.24
_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   geom
_audit_creation_date             2023-02-25
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.27
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.768
_cell_length_b                   36.406
_cell_length_c                   9.542
_cell_measurement_reflns_used    14432
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      59.9440
_cell_measurement_theta_min      2.1260
_cell_volume                     6492.182
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.0(3)
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.9646
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            49070
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        56.8247
_diffrn_reflns_theta_max         60.4370
_diffrn_reflns_theta_min         2.1101
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00060(15)
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         14344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0852
_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^)+(0.2300P)^2^+0.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3040
_refine_ls_wR_factor_ref         0.3321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9702
_reflns_number_total             14344
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01012k2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 7062403.cif.'
_cod_original_cell_volume        6491.8(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062403
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.987
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H11(0.05) H15(0.043) H17(0.048) H18(0.042) H20(0.052) H21(0.042)
 H22(0.042) H23(0.043) H24(0.052) H25(0.046) H30(0.053) H31(0.053) H32(0.05)
 H33(0.053) H34(0.051) H36(0.056) H38(0.054) H41(0.05) H42(0.05) H43(0.052)
 H44(0.056) H45(0.055) H47(0.059) H48(0.062) H49(0.055) H50(0.068) H52(0.065)
 H54(0.074) H55(0.066) H56(0.063) H57(0.073) H58(0.067) H59(0.069) H60(0.07)
 H61(0.065) H62(0.075) H63(0.073) H64(0.083) H66(0.07) H4(0.09) H1(0.091)
 H2(0.085) H26(0.102) H29(0.1) H65(0.197) H67(0.128) H68(0.131) H69(0.127)
 H70(0.142) H71(0.11) H72(0.117) H73(0.195) H74(0.176) H75(0.241)
 Fixed X: H11(0.054037) H15(-0.090975) H17(0.117639) H18(0.041389)
 H20(0.225855) H21(0.206769) H22(0.015425) H23(0.268097) H24(-0.07514) H25(-
 0.180473) H30(-0.233401) H31(0.064248) H32(0.134995) H33(0.415354)
 H34(0.308855) H36(0.043121) H38(-0.164642) H41(0.16457) H42(0.162149)
 H43(0.243546) H44(0.112223) H45(0.086432) H47(0.212579) H48(0.08753)
 H49(0.092633) H50(0.212804) H52(0.455619) H54(0.18754) H55(0.239787) H56(-
 0.326215) H57(0.122953) H58(0.026215) H59(0.246667) H60(0.270162) H61(-
 0.270659) H62(-0.36298) H63(0.097386) H64(0.422254) H66(0.301897) H4(-
 0.311088) H1(0.276283) H2(0.347546) H26(-0.475757) H29(-0.510912) H65(-
 0.61867) H67(0.447167) H68(-0.508128) H69(-0.500374) H70(0.389032) H71(-
 0.300297) H72(-0.396937) H73(0.475446) H74(-0.582968) H75(-0.65439)
 Fixed Y: H11(0.655471) H15(0.786439) H17(0.608813) H18(0.910583)
 H20(0.685109) H21(0.572521) H22(0.850087) H23(0.526464) H24(0.680543)
 H25(0.770313) H30(0.749675) H31(0.935785) H32(0.953916) H33(0.524353)
 H34(0.597526) H36(1.05322) H38(0.664266) H41(1.013457) H42(0.731406)
 H43(0.642066) H44(0.875953) H45(0.996753) H47(1.109971) H48(1.099959)
 H49(0.815812) H50(1.085416) H52(0.472243) H54(1.156559) H55(1.020928)
 H56(0.735002) H57(1.117162) H58(1.098612) H59(0.548207) H60(1.036903)
 H61(0.657077) H62(0.642496) H63(1.15028) H64(0.414012) H66(0.459063)
 H4(0.667392) H1(0.554246) H2(0.407389) H26(0.707665) H29(0.707944)
 H65(0.614166) H67(0.515127) H68(0.630455) H69(0.717615) H70(0.541155)
 H71(0.676243) H72(0.700407) H73(0.520627) H74(0.691894) H75(0.649648)
 Fixed Z: H11(0.718447) H15(0.374965) H17(0.841982) H18(0.637106)
 H20(1.084725) H21(0.911197) H22(0.570242) H23(1.039257) H24(0.502202)
 H25(0.201651) H30(0.012047) H31(1.080039) H32(0.698853) H33(1.097688)
 H34(1.363364) H36(0.779867) H38(0.328922) H41(0.765059) H42(0.962458)
 H43(1.237724) H44(1.027124) H45(1.140546) H47(0.965054) H48(1.146961)
 H49(0.957443) H50(1.510253) H52(0.983661) H54(0.800413) H55(1.17327) H56(-
 0.156546) H57(1.377969) H58(0.610436) H59(1.492371) H60(1.410284)
 H61(0.224777) H62(0.057604) H63(0.62078) H64(1.053093) H66(1.341128) H4(-
 0.30813) H1(1.731976) H2(1.2317) H26(0.053528) H29(-0.35169) H65(-0.160396)
 H67(1.448845) H68(-0.257157) H69(-0.590625) H70(1.832166) H71(-0.546875) H72(-
 0.690847) H73(1.688076) H74(0.139066) H75(0.032443)
;
_shelx_res_checksum              60813
_shelx_fab_checksum              91159
_olex2_submission_special_instructions 'No special instructions were received'