Organic Micro-/Nanocrystals of SFX-Based Attractor–Repulsor Molecules with the Feature of Crystal-Induced Luminescence Enhancement
Zhang, He; Lin, Dong-Qing; Li, Bo; Liu, Hui-Fang; Wang, Sha-Sha; Wang, Yong-Xia; Sun, Ming-Li; Lin, Zong-Qiong; Yan, Yong; Yu, Meng-Na; Xie, Ling-Hai; Huang, Wei; The Journal of Physical Chemistry C 125 (2021) 6249–6259; doi:10.1021/acs.jpcc.0c09702

data_1560841
_publ_section_title
;
 Organic Micro-/Nanocrystals of SFX-Based Attractor--Repulsor Molecules
 with the Feature of Crystal-Induced Luminescence Enhancement
;
_journal_issue                   11
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              6249
_journal_page_last               6259
_journal_paper_doi               10.1021/acs.jpcc.0c09702
_journal_volume                  125
_journal_year                    2021
_chemical_formula_moiety         'C49 H34 N2 O'
_chemical_formula_sum            'C49 H34 N2 O'
_chemical_formula_weight         666.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                97.771(7)
_cell_angle_beta                 96.286(8)
_cell_angle_gamma                94.504(8)
_cell_formula_units_Z            2
_cell_length_a                   10.445(3)
_cell_length_b                   11.048(3)
_cell_length_c                   15.689(5)
_cell_measurement_reflns_used    4722
_cell_measurement_temperature    298.07
_cell_measurement_theta_max      25.3618
_cell_measurement_theta_min      2.2346
_cell_volume                     1775.0(9)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.07
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9469
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.978
_diffrn_reflns_theta_min         1.869
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       cube
_exptl_crystal_F_000             700
_exptl_crystal_preparation       THF
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+3.8471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3984
_reflns_number_total             6023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c09702_si_002.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 1560840--1560841.cif.'
_cod_original_cell_volume        1774.9(9)
_cod_database_code               1560841
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H23(0.039) H25(0.036) H22(0.036) H17(0.044) H14(0.048) H31(0.053)
 H48(0.07) H38(0.056) H45(0.058) H41(0.059) H15(0.045) H37(0.062) H12(0.068)
 H46(0.077) H39(0.067) H30(0.069) H27(0.051) H28(0.07) H9(0.082) H40(0.065)
 H29(0.076) H3(0.108) H4(0.08) H8(0.064) H6(0.075) H36(0.087) H33(0.069)
 H35(0.104) H11(0.089) H47(0.079) H10(0.092) H34(0.104) H1(0.114) H2(0.126)
 Fixed X: H23(0.009131) H25(0.274227) H22(0.120363) H17(0.628082)
 H14(0.481632) H31(-0.087329) H48(0.56865) H38(0.51194) H45(0.267179)
 H41(0.772062) H15(0.309031) H37(-0.019367) H12(0.722873) H46(0.259393)
 H39(0.67363) H30(-0.101176) H27(0.213674) H28(0.189458) H9(0.825386)
 H40(0.805009) H29(0.034162) H3(0.908198) H4(0.884072) H8(0.74174) H6(0.499493)
 H36(-0.019029) H33(0.173621) H35(0.079779) H11(0.805234) H47(0.412363)
 H10(0.855653) H34(0.174424) H1(0.528336) H2(0.729807)
 Fixed Y: H23(0.887885) H25(0.645481) H22(0.978036) H17(0.798283)
 H14(1.100985) H31(0.736175) H48(0.359746) H38(0.89897) H45(0.636003)
 H41(0.583473) H15(1.069316) H37(0.529573) H12(1.16639) H46(0.458813)
 H39(0.908531) H30(0.883369) H27(0.940943) H28(1.090811) H9(1.215245)
 H40(0.751296) H29(1.06244) H3(0.687141) H4(0.869847) H8(1.026365) H6(0.794277)
 H36(0.327505) H33(0.639603) H35(0.283523) H11(1.354406) H47(0.3235)
 H10(1.380783) H34(0.438383) H1(0.619843) H2(0.566181)
 Fixed Z: H23(-0.000651) H25(-0.030325) H22(0.131647) H17(0.268871)
 H14(0.375767) H31(-0.254338) H48(0.175371) H38(0.032548) H45(0.221999) H41(-
 0.002537) H15(0.266651) H37(-0.07175) H12(0.348101) H46(0.284856) H39(-
 0.055004) H30(-0.345488) H27(-0.110872) H28(-0.197946) H9(0.645075) H40(-
 0.072218) H29(-0.315913) H3(0.517195) H4(0.458108) H8(0.571831) H6(0.440194)
 H36(-0.136223) H33(-0.258191) H35(-0.259408) H11(0.42342) H47(0.263432)
 H10(0.571962) H34(-0.319528) H1(0.500273) H2(0.538349)
;
_olex2_submission_special_instructions 'No special instructions were received'