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_4517821
_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 H B F15 O, C13 H10 N'
_chemical_formula_sum            'C31 H11 B F15 N O'
_chemical_formula_weight         709.22
_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   mixed
_audit_creation_date             2019-09-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 102.0821(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.10279(15)
_cell_length_b                   20.4820(2)
_cell_length_c                   12.30312(15)
_cell_measurement_reflns_used    8161
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3060
_cell_measurement_theta_min      4.0650
_cell_volume                     2735.84(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_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     38.00 135.00   1.00    1.00    --  107.52 -61.00-120.00   97
  2  \w     80.00 175.00   1.00    1.00    --  107.52  30.00  60.00   95
  3  \w    105.00 130.00   1.00    1.00    --  107.52 125.00 120.00   25
  4  \w    105.00 146.00   1.00    1.00    --  107.52 125.00-150.00   41
  5  \w    121.00 157.00   1.00    1.00    --  107.52 125.00-180.00   36
  6  \w     36.00  84.00   1.00    1.00    --  107.52 -77.00 120.00   48
  7  \w     99.00 135.00   1.00    1.00    --  107.52 -77.00 120.00   36
  8  \w     38.00 110.00   1.00    1.00    --  107.52-125.00-120.00   72
  9  \w     27.00  52.00   1.00    1.00    --  107.52 -94.00-180.00   25
 10  \w   -112.00 -14.00   1.00    1.00    --  -39.74 -57.00 120.00   98
 11  \w   -126.00 -47.00   1.00    1.00    --  -39.74-178.00-150.00   79
 12  \w    -71.00 -36.00   1.00    1.00    --  -39.74 178.00-120.00   35
;
_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      0.0237698000
_diffrn_orient_matrix_UB_12      0.0723957000
_diffrn_orient_matrix_UB_13      -0.0221392000
_diffrn_orient_matrix_UB_21      -0.1358228000
_diffrn_orient_matrix_UB_22      0.0081721000
_diffrn_orient_matrix_UB_23      -0.0591574000
_diffrn_orient_matrix_UB_31      -0.0333593000
_diffrn_orient_matrix_UB_32      0.0186702000
_diffrn_orient_matrix_UB_33      0.1114168000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.374
_diffrn_reflns_theta_min         4.262
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0489P)^2^+1.4058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5086
_reflns_number_total             5350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c06794_si_004.cif
_cod_data_source_block           20170119e
_cod_database_code               4517821
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C1 H1 O1 N1 F1 B1'
_shelx_estimated_absorpt_t_max   0.754
_shelx_estimated_absorpt_t_min   0.685
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1A), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C27(H27), C28(H28),
  C29(H29), C30(H30)
;
_shelx_res_checksum              21492
_shelx_hkl_checksum              96867
_olex2_date_sample_data_collection 2017-01-19
_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 1.373
_oxdiff_exptl_absorpt_empirical_full_min 0.744