Fluorescence/phosphorescence-conversion in self-assembled organic microcrystals.
Tao, Yi-Chen; Li, Zhi-Zhou; Wang, Xue-Dong; Xiao, Lu; Fu, Hongbing; Liao, Liang-Sheng; Chemical communications (Cambridge, England) 54 (2018) 5895–5898; doi:10.1039/c8cc01791c

data_7121668
_publ_section_title
;
 Fluorescence/phosphorescence-conversion in self-assembled organic
 microcrystals.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5895
_journal_page_last               5898
_journal_paper_doi               10.1039/c8cc01791c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C16 H9 B F2 I N O2'
_chemical_formula_sum            'C16 H9 B F2 I N O2'
_chemical_formula_weight         422.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-03-05 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                85.33(3)
_cell_angle_beta                 85.74(3)
_cell_angle_gamma                82.69(3)
_cell_formula_units_Z            4
_cell_length_a                   8.1072(16)
_cell_length_b                   10.316(2)
_cell_length_c                   18.661(4)
_cell_measurement_reflns_used    4260
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4750
_cell_measurement_theta_min      1.9957
_cell_volume                     1539.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22087
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         1.097
_diffrn_source                   Confocal
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.625
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0720
_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^)+(0.0087P)^2^+7.8059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6426
_reflns_number_total             7023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01791c2.cif
_cod_data_source_block           mx5705
_cod_depositor_comments          'Adding full bibliography for 7121668.cif.'
_cod_original_cell_volume        1539.6(5)
_cod_database_code               7121668
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C11(H11), C12(H12), C14(H14),
 C15(H15), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C27(H27), C28(H28),
  C30(H30), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'