Locked guest PAHs by soft–cavity–type host assembled via halogen bond to form luminescent cocrystals
Wu, Wen Xin; Wang, Hui; Jin, Wei Jun; CrystEngComm  (2020) –; doi:10.1039/D0CE00965B

data_7240997
_publ_section_title
;
 Locked guest PAHs by soft--cavity--type host assembled via halogen bond
 to form luminescent cocrystals
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00965B
_journal_year                    2020
_chemical_formula_moiety         '2(C6 F4 I2), C11 H9 N O'
_chemical_formula_sum            'C23 H9 F8 I4 N O'
_chemical_formula_weight         974.94
_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'
_symmetry_Int_Tables_number      15
_audit_creation_date             2017-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-07-02 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.256(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4156(3)
_cell_length_b                   28.9261(13)
_cell_length_c                   11.9542(5)
_cell_measurement_reflns_used    7770
_cell_measurement_temperature    122(30)
_cell_measurement_theta_max      29.3470
_cell_measurement_theta_min      3.7110
_cell_volume                     2537.65(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122(30)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_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    -31.00  60.00   1.00    7.26    --  -11.20  57.00   0.00   91
  2  \w     -5.00  30.00   1.00    7.26    --  -11.20 -99.00   0.00   35
  3  \w    -86.00   9.00   1.00    7.26    --  -11.20 -37.00-150.00   95
  4  \w      2.00  38.00   1.00    7.26    --   12.45  37.00 -90.00   36
  5  \w     51.00  83.00   1.00    7.26    --   12.45 178.00   0.00   32
  6  \w    -20.00  46.00   1.00    7.26    --   12.45 -99.00 150.00   66
;
_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      0.0168624000
_diffrn_orient_matrix_UB_12      -0.0129993000
_diffrn_orient_matrix_UB_13      0.0507235000
_diffrn_orient_matrix_UB_21      -0.0009945000
_diffrn_orient_matrix_UB_22      0.0206276000
_diffrn_orient_matrix_UB_23      0.0319168000
_diffrn_orient_matrix_UB_31      -0.0952005000
_diffrn_orient_matrix_UB_32      -0.0025262000
_diffrn_orient_matrix_UB_33      -0.0001003000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11701
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    2.5516
_exptl_crystal_description       block
_exptl_crystal_F_000             1778.5137
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.4200
_refine_diff_density_min         -1.1003
_refine_diff_density_rms         0.1142
_refine_ls_d_res_high            0.8101
_refine_ls_d_res_low             5.9152
_refine_ls_goodness_of_fit_ref   1.0517
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0517
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+7.4432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0404
_refine_ls_wR_factor_ref         0.0415
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2335
_reflns_number_total             2501
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ce00965b2.cif
_cod_data_source_block           20171019a
_cod_database_code               7240997
_chemical_oxdiff_formula         c1h1n1o1i1f1
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C12(H12), C14(H14), C13(H13)
;
_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 1.725
_oxdiff_exptl_absorpt_empirical_full_min 0.717