Conformational Effect of Polymorphic Terfluorene on Photophysics, Crystal Morphologies, and Lasing Behaviors
Ou, Chang-Jin; Ding, Xue-Hua; Li, Yin-Xiang; Zhu, Can; Yu, Meng-Na; Xie, Ling-Hai; Lin, Jin-Yi; Xu, Chun-Xiang; Huang, Wei; The Journal of Physical Chemistry C 121 (2017) 14803–; doi:10.1021/acs.jpcc.7b03366

data_1546986
_publ_section_title
;
 Conformational Effect of Polymorphic Terfluorene on Photophysics, Crystal
 Morphologies, and Lasing Behaviors
;
_journal_issue                   27
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              14803
_journal_paper_doi               10.1021/acs.jpcc.7b03366
_journal_volume                  121
_journal_year                    2017
_chemical_formula_moiety         'C45 H38, 0.5(C4 H8 O)'
_chemical_formula_sum            'C47 H42 O0.5'
_chemical_formula_weight         614.80
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.874(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.4248(14)
_cell_length_b                   22.9964(16)
_cell_length_c                   16.8921(13)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    285
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.20
_cell_volume                     6952.3(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      284.98
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.1080
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62703
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         1.580
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         17292
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1815
_refine_ls_R_factor_gt           0.0696
_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^)+(0.0791P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7766
_reflns_number_total             17292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp7b03366_si_004.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C47 H42 O0.50'
_cod_database_code               1546986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C1 \\sim O2-C2AA
 with sigma of 0.02
 C2AA-C4AA \\sim C1-C3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4AA)
\\sim Ueq, Uanis(C2AA) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
4.a Secondary CH2 refined with riding coordinates:
 C2AA(H2AA,H2AB), C4AA(H4AA,H4AB), C1(H1A,H1B), C3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C17(H17), C22(H22), C23(H23), C29(H29), C31(H31),
 C36(H36), C41(H41), C47(H47), C52(H52), C55(H55), C66(H66), C72(H72), C74(H74),
  C75(H75), C77(H77), C80(H80), C82(H82), C86(H86), C5(H5), C10(H10), C15(H15),
 C18(H18), C30(H30), C42(H42), C44(H44), C46(H46), C48(H48), C51(H51), C61(H61),
  C62(H62), C64(H64), C69(H69), C70(H70), C73(H73), C78(H78), C88(H88),
 C89(H89), C90(H90)
4.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C63(H63A,H63B,H63C), C71(H71A,H71B,H71C), C76(H76A,H76B,
 H76C), C81(H81A,H81B,H81C), C85(H85A,H85B,H85C), C56(H56A,H56B,H56C), C65(H65A,
 H65B,H65C), C79(H79A,H79B,H79C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C),
 C87(H87A,H87B,H87C)
;
_shelx_res_checksum              88212
_shelx_hkl_checksum              3849
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'