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_7241001
_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_absolute_configuration unk
_chemical_formula_moiety         '2(C6 F4 I2), 2(C11 H9 N O), 2(C8 H5)'
_chemical_formula_sum            'C50 H28 F8 I4 N2 O2'
_chemical_formula_weight         1348.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_Int_Tables_number      18
_atom_sites_solution_primary     direct
_audit_creation_date             2020-07-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-03 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1470(5)
_cell_length_b                   16.6061(4)
_cell_length_c                   18.9558(5)
_cell_measurement_reflns_used    7489
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.2390
_cell_measurement_theta_min      4.0120
_cell_volume                     4453.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.9952
_diffrn_measured_fraction_theta_max 0.9953
_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     13.00  79.00   1.00    4.00    --   12.61  57.00 120.00   66
  2  \w     -6.00  54.00   1.00    4.00    --   12.61 -99.00  30.00   60
  3  \w     -1.00  32.00   1.00    4.00    --   12.61 -37.00-120.00   33
  4  \w     13.00  86.00   1.00    4.00    --   12.61  37.00-150.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0446225000
_diffrn_orient_matrix_UB_12      -0.0001966000
_diffrn_orient_matrix_UB_13      -0.0170832000
_diffrn_orient_matrix_UB_21      -0.0162938000
_diffrn_orient_matrix_UB_22      0.0302612000
_diffrn_orient_matrix_UB_23      0.0234185000
_diffrn_orient_matrix_UB_31      0.0160305000
_diffrn_orient_matrix_UB_32      0.0301535000
_diffrn_orient_matrix_UB_33      -0.0236544000
_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  0.0481
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27547
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.31
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    2.0110
_exptl_crystal_description       block
_exptl_crystal_F_000             2562.7725
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.6828
_refine_diff_density_min         -0.6210
_refine_diff_density_rms         0.1548
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             6.1551
_refine_ls_goodness_of_fit_ref   1.0358
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0358
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0137P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.994
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                7671
_reflns_number_total             9091
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ce00965b2.cif
_cod_data_source_block           20170425b
_cod_original_sg_symbol_Hall     ' P 2 2ab'
_cod_database_code               7241001
_chemical_oxdiff_formula         c1h1n1o1i1f1
_reflns_odcompleteness_completeness 99.61
_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:
 C22(H22), C40(H40), C23(H23), C19(H19), C26(H26), C47(H47), C35(H35),
 C16(H16), C13(H13), C39(H39), C46(H46), C20(H20), C44(H44), C37(H37), C24(H24),
  C36(H36), C34(H34), C31(H31), C14(H14), C21(H21), C25(H25), C27(H27),
 C30(H30), C43(H43), C15(H15), C33(H33), C32(H32), C42(H42)
;
_olex2_date_sample_data_collection 2017-04-25
_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 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.798