Highly Emissive Hierarchical Uniform Dialkylfluorene-Based Dimer Microcrystals for Ultraviolet Organic Laser
Zhu, Wen-Sai; Han, Ya-Min; An, Xiang; Weng, Jie-Na; Yu, Meng-Na; Bai, Lu-Bing; Wei, Chuan-Xin; Lin, Jin-Yi; Liu, Wei; Ou, Chang-Jin; Xie, Ling-Hai; Ding, Xue-Hua; Zhao, Jian-Feng; Xu, Chun-Xiang; Huang, Wei; The Journal of Physical Chemistry C  (2019) –; doi:10.1021/acs.jpcc.9b07895

data_1552916
_publ_section_title
;
 Highly Emissive Hierarchical Uniform Dialkylfluorene-Based Dimer
 Microcrystals for Ultraviolet Organic Laser
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.9b07895
_journal_year                    2019
_chemical_formula_moiety         '2(C15 H13)'
_chemical_formula_sum            'C30 H26'
_chemical_formula_weight         386.51
_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             2019-10-31
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.05.22 svn.r3414 for OlexSys, GUI svn.r5347)
;
_cell_angle_alpha                79.129(11)
_cell_angle_beta                 87.424(7)
_cell_angle_gamma                89.762(7)
_cell_formula_units_Z            2
_cell_length_a                   8.390(3)
_cell_length_b                   9.828(3)
_cell_length_c                   13.251(4)
_cell_measurement_reflns_used    4446
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.33
_cell_volume                     1071.9(6)
_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      293.15
_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 0.997
_diffrn_measured_fraction_theta_max 0.849
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7029
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.218
_diffrn_reflns_theta_min         1.566
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4599
_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    1.197
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0978
_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^)+(0.1955P)^2^+0.1968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.2849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3022
_reflns_number_total             4264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp9b07895_si_002.cif
_cod_data_source_block           1_sx_sx_sx_pl
_cod_database_code               1552916
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9951(10)
 0.0049(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C28(H28), C29(H29),
 C30(H30), C31(H31), C34(H34), C35(H35), C37(H37)
3.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C)
;
_shelx_res_checksum              59011
_shelx_hkl_checksum              74634
_olex2_submission_special_instructions 'No special instructions were received'