Insight into chirality on molecular stacking for tunable ultralong organic phosphorescence
Ma, Chaoqun; Ma, Huili; Ling, Kun; Zheng, Ruilin; Gu, Mingxing; Song, Lulu; An, Zhongfu; Shi, Huifang; Huang, Wei; Journal of Materials Chemistry C 6 (2018) 10179–; doi:10.1039/C8TC03297A

data_7237469
_publ_section_title
;
 Insight into chirality on molecular stacking for tunable ultralong
 organic phosphorescence
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10179
_journal_paper_doi               10.1039/C8TC03297A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C35 H25 N5 O'
_chemical_formula_sum            'C35 H25 N5 O'
_chemical_formula_weight         531.60
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-01-17 deposited with the CCDC.
2018-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.9615(14)
_cell_length_b                   14.962
_cell_length_c                   21.3150(19)
_cell_measurement_reflns_used    220
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.986
_cell_measurement_theta_min      0.983
_cell_volume                     4132.2(5)
_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      298.32
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34618
_diffrn_reflns_point_group_measured_fraction_full 0.648
_diffrn_reflns_point_group_measured_fraction_max 0.607
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_min         0.955
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 3481 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2221
_refine_ls_number_reflns         24826
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+0.1354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.269
_reflns_Friedel_fraction_full    0.311
_reflns_Friedel_fraction_max     0.257
_reflns_number_gt                17408
_reflns_number_total             24826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03297a2.cif
_cod_data_source_block           111
_cod_original_cell_volume        4132.1(5)
_cod_database_code               7237469
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H34), C200(H200), C153(H153), C70(H70), C229(H229), C96(H96)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C180(H180), C181(H181),
 C182(H182), C183(H183), C188(H188), C189(H189), C190(H190), C191(H191),
 C203(H203), C204(H204), C205(H205), C206(H206), C207(H207), C210(H210),
 C211(H211), C212(H212), C213(H213), C217(H217), C218(H218), C219(H219),
 C220(H220), C131(H131), C132(H132), C133(H133), C135(H135), C142(H142),
 C143(H143), C144(H144), C145(H145), C156(H156), C157(H157), C158(H158),
 C159(H159), C160(H160), C165(H165), C166(H166), C167(H167), C170(H170),
 C172(H172), C173(H173), C176(H176), C178(H178), C46(H46), C47(H47), C48(H48),
 C49(H49), C51(H51), C52(H52), C59(H59), C60(H60), C66(H66), C67(H67), C68(H68),
  C73(H73), C75(H75), C79(H79), C80(H80), C81(H81), C82(H82), C85(H85),
 C86(H86), C87(H87), C88(H88), C231(H231), C232(H232), C233(H233), C234(H234),
 C235(H235), C236(H236), C237(H237), C238(H238), C239(H239), C244(H244),
 C245(H245), C246(H246), C247(H247), C253(H253), C254(H254), C255(H255),
 C256(H256), C260(H260), C261(H261), C262(H262), C263(H263), C89(H89), C90(H90),
  C91(H91), C92(H92), C94(H94), C106(H106), C107(H107), C108(H108), C109(H109),
 C112(H112), C113(H113), C114(H114), C116(H116), C119(H119), C120(H120),
 C121(H121), C122(H122), C126(H126), C127(H127), C128(H128), C129(H129)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C201(H20A,H20B,H20C), C154(H15A,H15B,H15C), C72(H72A,
 H72B,H72C), C228(H22A,H22B,H22C), C95(H95A,H95B,H95C)
;
_shelx_res_checksum              82516
_shelx_hkl_checksum              59926
_olex2_submission_special_instructions 'No special instructions were received'