Prolonging the lifetime of ultralong organic phosphorescence through dihydrogen bonding
Gu, Long; Shi, Huifang; Miao, Chunyang; Wu, Qi; Cheng, Zhichao; Cai, Suzhi; Gu, Mingxing; Ma, Chaoqun; Yao, Wei; Gao, Yaru; An, Zhongfu; Huang, Wei; Journal of Materials Chemistry C 6 (2018) 226–; doi:10.1039/C7TC04452F

data_7236971
_publ_section_title
;
 Prolonging the lifetime of ultralong organic phosphorescence through
 dihydrogen bonding
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              226
_journal_paper_doi               10.1039/C7TC04452F
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C29 H22 N6'
_chemical_formula_sum            'C29 H22 N6'
_chemical_formula_weight         454.52
_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
_audit_creation_date             2017-01-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-04-05 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                84.99(3)
_cell_angle_beta                 89.04(3)
_cell_angle_gamma                77.47(3)
_cell_formula_units_Z            4
_cell_length_a                   7.9989(16)
_cell_length_b                   11.385(2)
_cell_length_c                   25.451(5)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      3.27
_cell_volume                     2253.9(8)
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13331
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.069
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7956
_exptl_absorpt_correction_T_min  0.7342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;SADABS;2012
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.1029
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2798
_refine_ls_wR_factor_ref         0.3085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5318
_reflns_number_total             7453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04452f5.cif
_cod_data_source_block           y
_cod_original_cell_volume        2254.0(8)
_cod_database_code               7236971
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.791(3) 0.209(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C52(H52A,H52B)
3.b Aromatic/amide H refined with riding coordinates:
 N11(H11), N12(H12), C12(H12A), C18(H18), C19(H19), C21(H21), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C54(H54), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C67(H67), C68(H68), C69(H69), C70(H70)
3.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C57(H57A,H57B,H57C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'