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_1546404
_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(C H Cl3)'
_chemical_formula_sum            'C45.5 H38.5 Cl1.5'
_chemical_formula_weight         638.44
_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             2016-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.707(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.532(2)
_cell_length_b                   22.819(3)
_cell_length_c                   16.8357(18)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    102
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.24
_cell_volume                     6870.5(14)
_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      102.02
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60637
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_min         1.594
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6648
_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    1.234
_exptl_crystal_description       plate
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         17047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0558P)^2^+4.3610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12775
_reflns_number_total             17047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp7b03366_si_005.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1546404--1546406.cif.'
_cod_original_cell_volume        6870.6(13)
_cod_original_formula_sum        'C45.50 H38.50 Cl1.50'
_cod_database_code               1546404
_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:
 C77(H77)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C17(H17), C19(H19), C29(H29), C33(H33), C36(H36), C38(H38),
 C39(H39), C44(H44), C45(H45), C51(H51), C52(H52), C67(H67), C76(H76), C80(H80),
  C81(H81), C82(H82), C85(H85), C90(H90), C91(H91), C4(H4), C5(H5), C7(H7),
 C15(H15), C20(H20), C24(H24), C26(H26), C28(H28), C47(H47), C53(H53), C63(H63),
  C64(H64), C68(H68), C69(H69), C72(H72), C73(H73), C78(H78), C83(H83),
 C92(H92), C93(H93)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C56(H56A,H56B,H56C), C66(H66A,H66B,H66C), C70(H70A,H70B,
 H70C), C87(H87A,H87B,H87C), C94(H94A,H94B,H94C), C21(H21A,H21B,H21C), C75(H75A,
 H75B,H75C), C79(H79A,H79B,H79C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C),
 C89(H89A,H89B,H89C)
;
_shelx_res_checksum              37001
_shelx_hkl_checksum              8412
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'