White-light emission from a pyrimidine-carbazole conjugate with tunable phosphorescence-fluorescence dual emission and multicolor emission switching.
Ishi-I, Tsutomu; Tanaka, Honoka; Park, In Seob; Yasuda, Takuma; Kato, Shin-Ichiro; Ito, Mitsunori; Hiyoshi, Hidetaka; Matsumoto, Taisuke; Chemical communications (Cambridge, England) 56 (2020) 4051–4054; doi:10.1039/d0cc00251h

data_7126193
_publ_section_title
;
 White-light emission from a pyrimidine-carbazole conjugate with tunable
 phosphorescence-fluorescence dual emission and multicolor emission
 switching.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4051
_journal_page_last               4054
_journal_paper_doi               10.1039/d0cc00251h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C28 H17 Br2 N3, 0.25(C7 H8)'
_chemical_formula_sum            'C29.75 H19 Br2 N3'
_chemical_formula_weight         578.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-03 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.224(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.6547(6)
_cell_length_b                   5.3445(3)
_cell_length_c                   43.593(2)
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.2530
_cell_measurement_theta_min      2.3690
_cell_volume                     4542.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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      100
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -51.00  71.36   0.38    2.00    --  -15.80  45.00  30.00  322
  2  \w    -73.00  40.24   0.38    2.00    --  -15.80  45.00 120.00  298
  3  \w    -96.00 -46.98   0.38    2.00    --  -15.80  45.00  90.00  129
  4  \w    -21.00  10.16   0.38    2.00    --  -15.80  45.00  90.00   82
  5  \w     19.00  57.00   0.38    2.00    --  -15.80  45.00  90.00  100
  6  \w   -100.00 -74.92   0.38    2.00    --  -15.80  45.00  30.00   66
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0060262000
_diffrn_orient_matrix_UB_12      0.0008350000
_diffrn_orient_matrix_UB_13      0.0163793000
_diffrn_orient_matrix_UB_21      0.0356016000
_diffrn_orient_matrix_UB_22      -0.0174846000
_diffrn_orient_matrix_UB_23      -0.0006492000
_diffrn_orient_matrix_UB_31      0.0046485000
_diffrn_orient_matrix_UB_32      0.1314706000
_diffrn_orient_matrix_UB_33      -0.0000983000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            38599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.089
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_exptl_absorpt_coefficient_mu    3.595
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.691
_exptl_crystal_description       needle
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+12.3878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8653
_reflns_number_total             10375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00251h3.cif
_cod_data_source_block           ishii2002d
_cod_depositor_comments
'Adding full bibliography for 7126189--7126193.cif.'
_cod_original_cell_volume        4542.8(4)
_cod_database_code               7126193
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     100K
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.412
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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. Others
 Fixed Sof: C62(0.5) H62(0.5) C60(0.5) H60(0.5) C58(0.5) H58(0.5) C59(0.5)
 H59(0.5) C63(0.5) H63a(0.5) H63b(0.5) H63c(0.5) C61(0.5) H61(0.5) C57(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C50(H50), C56(H56), C19(H19), C31(H31), C48(H48), C28(H28),
 C20(H20), C18(H18), C3(H3), C26(H26), C9(H9), C47(H47), C54(H54), C46(H46),
 C12(H12), C24(H24), C8(H8), C40(H40), C15(H15), C25(H25), C43(H43), C6(H6),
 C13(H13), C7(H7), C53(H53), C34(H34), C14(H14), C42(H42), C52(H52), C36(H36),
 C37(H37), C35(H35), C41(H41), C62(H62), C60(H60), C58(H58), C59(H59), C61(H61)
3.b Idealised Me refined as rotating group:
 C63(H63a,H63b,H63c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.796