Steric, conjugation and electronic impacts on the photoluminescence and electroluminescence properties of luminogens based on phosphindole oxide
Zeyan Zhuang; Fan Bu; Wenwen Luo; Huiren Peng; Shuming Chen; Rongrong Hu; Anjun Qin; Zujin Zhao; Ben Zhong Tang; Journal of Materials Chemistry C 5 (2017) 1836–1842; doi:10.1039/C6TC05591E

data_7235202
_publ_section_title
;
 Steric, conjugation and electronic impacts on the photoluminescence and
 electroluminescence properties of luminogens based on phosphindole oxide
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1836
_journal_page_last               1842
_journal_paper_doi               10.1039/C6TC05591E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C38 H27 O P'
_chemical_formula_sum            'C38 H27 O P'
_chemical_formula_weight         530.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.620(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.1818(9)
_cell_length_b                   8.7095(4)
_cell_length_c                   37.051(2)
_cell_measurement_reflns_used    5011
_cell_measurement_temperature    170.6
_cell_measurement_theta_max      29.1410
_cell_measurement_theta_min      2.9003
_cell_volume                     5784.7(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      170.6
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0129252000
_diffrn_orient_matrix_UB_12      -0.0249689000
_diffrn_orient_matrix_UB_13      -0.0160318000
_diffrn_orient_matrix_UB_21      -0.0373620000
_diffrn_orient_matrix_UB_22      -0.0042575000
_diffrn_orient_matrix_UB_23      -0.0093420000
_diffrn_orient_matrix_UB_31      0.0020702000
_diffrn_orient_matrix_UB_32      0.0773424000
_diffrn_orient_matrix_UB_33      -0.0057358000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            17825
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+4.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                4360
_reflns_number_total             5284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-1836.cif
_cod_data_source_block           141202_fold1
_cod_original_cell_volume        5784.6(5)
_cod_database_code               7235202
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32