DCM self-trapping by the host deformation in flexible host‒guest molecules
Miao, Le-Ping; Qi, Qi; Han, Xiang-Bin; Zhang, Wen; CrystEngComm 23 (2021) 4136–4142; doi:10.1039/D1CE00301A

data_7242701
_publ_section_title
;
 DCM self-trapping by the host deformation in flexible host--guest
 molecules
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4136
_journal_page_last               4142
_journal_paper_doi               10.1039/D1CE00301A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C36 H30 Ir N3 O2'
_chemical_formula_sum            'C36 H30 Ir N3 O2'
_chemical_formula_weight         728.83
_chemical_name_systematic        Rac-pq-DL-pca
_chemical_properties_physical    Photo-sensitive
_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   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc26wt31
_audit_creation_date             2020-11-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                79.265(4)
_cell_angle_beta                 87.618(4)
_cell_angle_gamma                83.077(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5848(6)
_cell_length_b                   11.2130(6)
_cell_length_c                   15.3359(6)
_cell_measurement_reflns_used    2062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.0900
_cell_measurement_theta_min      4.0360
_cell_volume                     1607.26(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
  1 omega  -74.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000    0.0000 57

  2 omega  -13.00   40.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000    0.0000 53

  3 omega    2.00   56.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  120.0000 54

  4 omega -114.00  -38.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -51.2500  125.0000    0.0000 76

  5 omega -117.00  -92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -51.2500  125.0000  -90.0000 25

  6 omega  -72.00  -40.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -51.2500  125.0000  -90.0000 32

  7 omega  -30.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -30.0000 -120.0000 94

  8 omega   90.00  129.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
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  9 omega   19.00  128.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       51.2500   45.0000 -150.0000 109

 10 omega    3.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -30.0000  -30.0000 65

 11 omega   74.00  127.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000 -120.0000 53

 12 omega   96.00  129.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000    0.0000 33

 13 omega   83.00  128.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       51.2500  125.0000 -150.0000 45

 14 omega  -30.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       51.2500  -30.0000  -30.0000 32

 15 omega  -61.00  -30.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
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 16 omega -175.00 -131.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -94.0000 -104.0000   90.0000 44

 17 omega  -83.00  -55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -94.0000    0.0000   90.0000 28

 18 omega -122.00  -27.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -94.0000  138.0000 -150.0000 95

 19 omega   76.00  103.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -91.0000  -60.0000 27

 20 omega   30.00   72.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -63.0000 -150.0000 42

 21 omega  138.00  163.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  138.0000  -30.0000 25

 22 omega   24.00   62.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
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 23 omega   81.00  135.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
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 24 omega   31.00   57.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000   25.0000 -180.0000 26

 25 omega  153.00  178.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  104.0000   30.0000 25

 26 omega  136.00  170.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -12.0000  -30.0000 34

 27 omega   29.00   61.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -37.0000  -60.0000 32

 28 omega   66.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -63.0000  -90.0000 27

 29 omega   44.00   71.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -91.0000  150.0000 27

 30 omega   84.00  138.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  104.0000    0.0000 54

 31 omega  124.00  172.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -25.0000   60.0000 48

 32 omega   21.00   51.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -90.0000  -32.5675 30

 33 omega   67.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  138.0000  150.0000 27

 34 omega   68.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -63.0000   60.0000 27

 35 omega   36.00   67.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -37.0000   60.0000 31

 36 omega   71.00  110.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000   50.0000  -30.0000 39

 37 omega   42.00   82.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -50.0000  -60.0000 40

 38 omega   77.00  144.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -91.0000 -150.0000 67

 39 omega   34.00   84.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -51.0000 -114.7396 50

 40 omega   28.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -91.0000 -150.0000 27

 41 omega   71.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -91.0000  -90.0000 25

 42 omega  119.00  171.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000   50.0000  -30.0000 52

 43 omega   23.00   48.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -91.0000  -90.0000 25

 44 omega   98.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -63.0000   60.0000 25

 45 omega   27.00   83.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -50.0000    0.0000 56

 46 omega  131.00  163.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  138.0000  150.0000 32

 47 omega  120.00  145.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -91.0000   90.0000 25

 48 omega   93.00  166.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000   25.0000 -180.0000 73

 49 omega   56.00   81.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -91.0000 -180.0000 25

 50 omega   26.00   58.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -37.0000  -90.0000 32

 51 omega  118.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000   63.0000  -90.0000 58

 52 omega   78.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -12.0000  -30.0000 43

 53 omega   82.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -91.0000   90.0000 30

 54 omega  128.00  156.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  138.0000 -150.0000 28

 55 omega   40.00   82.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -50.0000  -30.0000 42

 56 omega   30.00   57.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -37.0000  120.0000 27

 57 omega  128.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -25.0000  120.0000 46

 58 omega   29.00   54.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -37.0000  -30.0000 25

 59 omega   95.00  130.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -90.0000  -32.5675 35

 60 omega   62.00  127.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -93.0000    9.1208 65

 61 omega   96.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -91.0000  150.0000 27

 62 omega   24.00   51.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      102.5000  -93.0000    9.1208 27
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1239648000
_diffrn_orient_matrix_UB_12      0.0394345000
_diffrn_orient_matrix_UB_13      0.0442527000
_diffrn_orient_matrix_UB_21      0.0502289000
_diffrn_orient_matrix_UB_22      -0.1348953000
_diffrn_orient_matrix_UB_23      0.0374475000
_diffrn_orient_matrix_UB_31      0.0912946000
_diffrn_orient_matrix_UB_32      -0.0080207000
_diffrn_orient_matrix_UB_33      -0.0842446000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12969
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        65.015
_diffrn_reflns_theta_max         65.015
_diffrn_reflns_theta_min         4.039
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_recrystallization_method 'Vapour deposition'
_refine_diff_density_max         2.155
_refine_diff_density_min         -2.835
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0656P)^2^+5.8879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4628
_reflns_number_total             5387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00301a2.cif
_cod_data_source_block           exp_22244
_cod_depositor_comments
'Adding full bibliography for 7242699--7242712.cif.'
_cod_database_code               7242701
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 82.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36B,H36A)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3A), C2(H2), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
  C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
 C27(H27), C28(H28), C29(H29), C30(H30)
2.d Fitted hexagon refined as free rotating group:
 C6(C5,C4,C3,C2,C1), C10(C11,C12,C13,C14,C15), C25(C26,C27,C28,C29,C30)
;
_shelx_res_checksum              67986
_shelx_hkl_checksum              94893
_shelx_fab_checksum              15172
_olex2_submission_special_instructions 'No special instructions were received'