Luminescent Polymorphic Co-crystals: A Promising Way to the Diversity of Molecular Assembly, Fluorescence Polarization, and Optical Waveguide.
Lu, Bo; Fang, Xiaoyu; Yan, Dongpeng; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c06794

data_4517820
_publ_section_title
;
 Luminescent Polymorphic Co-crystals: A Promising Way to the Diversity of
 Molecular Assembly, Fluorescence Polarization, and Optical Waveguide.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c06794
_journal_year                    2020
_chemical_formula_moiety         'C18 H2 B F15 O, C16 H8 N2'
_chemical_formula_sum            'C34 H10 B F15 N2 O'
_chemical_formula_weight         758.25
_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   mixed
_audit_creation_date             2018-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                113.285(5)
_cell_angle_beta                 97.678(4)
_cell_angle_gamma                94.858(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1231(3)
_cell_length_b                   12.6785(7)
_cell_length_c                   15.4949(7)
_cell_measurement_reflns_used    5535
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.7900
_cell_measurement_theta_min      3.8000
_cell_volume                     1436.01(13)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_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   -118.00 -11.00   1.00    3.00    --  -41.49 -77.00 -60.00  107
  2  \w   -116.00 -27.00   1.00    3.00    --  -41.49 -37.00-180.00   89
  3  \w     51.00  77.00   1.00    3.00    --   41.49  37.00-180.00   26
  4  \w      3.00  81.00   1.00    3.00    --   41.49 -99.00 150.00   78
  5  \w      2.00  59.00   1.00    3.00    --   41.49 -99.00  60.00   57
  6  \w     99.00 163.00   1.00   18.00    --  104.69 125.00 -30.00   64
  7  \w     26.00 107.00   1.00   18.00    --  104.69 -94.00 -90.00   81
  8  \w     30.00 129.00   1.00   18.00    --  104.69 -77.00   0.00   99
  9  \w     61.00  89.00   1.00   18.00    --  104.69-125.00   0.00   28
 10  \w     86.00 113.00   1.00   18.00    --  104.69-125.00 150.00   27
 11  \w     93.00 118.00   1.00   18.00    --  104.69-125.00   0.00   25
 12  \w     67.00 128.00   1.00   18.00    --  104.69 -45.00  60.00   61
 13  \w     77.00 173.00   1.00   18.00    --  104.69  30.00 150.00   96
 14  \w     78.00 136.00   1.00   18.00    --  104.69  30.00  60.00   58
 15  \w    106.00 132.00   1.00   18.00    --  104.69 125.00   0.00   26
 16  \w     74.00 154.00   1.00   18.00    --  104.69  77.00  60.00   80
 17  \w     57.00 103.00   1.00   18.00    --  104.69 -94.00-180.00   46
 18  \w     61.00 126.00   1.00   18.00    --  104.69 -30.00-150.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1239563000
_diffrn_orient_matrix_UB_12      0.0482591000
_diffrn_orient_matrix_UB_13      0.0678906000
_diffrn_orient_matrix_UB_21      -0.0067151000
_diffrn_orient_matrix_UB_22      -0.1084943000
_diffrn_orient_matrix_UB_23      0.0219651000
_diffrn_orient_matrix_UB_31      0.1485482000
_diffrn_orient_matrix_UB_32      0.0617058000
_diffrn_orient_matrix_UB_33      0.0838343000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9740
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.087
_diffrn_reflns_theta_min         3.838
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72104
_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            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         5479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0465P)^2^+0.1563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4804
_reflns_number_total             5479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c06794_si_003.cif
_cod_data_source_block           20181130a
_cod_database_code               4517820
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C1 H1 N1 B1 F1 O1'
_chemical_oxdiff_usercomment     tpfbdca
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.835
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C29(H29), C32(H32), C23(H23), C24(H24), C25(H25), C31(H31), C30(H30)
;
_shelx_res_checksum              53325
_shelx_hkl_checksum              85873
_olex2_date_sample_data_collection 2018-11-30
_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 2.427
_oxdiff_exptl_absorpt_empirical_full_min 0.310