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_7242702
_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_absolute_configuration ad
_chemical_formula_moiety         'C36 H28 Ir N3 O2'
_chemical_formula_sum            'C36 H28 Ir N3 O2'
_chemical_formula_weight         726.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc26wt75
_audit_creation_date             2020-10-09
_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                90.00
_cell_angle_beta                 116.915(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9116(9)
_cell_length_b                   12.8156(8)
_cell_length_c                   11.1952(10)
_cell_measurement_reflns_used    2479
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.1030
_cell_measurement_theta_min      4.4070
_cell_volume                     1395.9(2)
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega  -22.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       31.3363  -37.0000  -90.0000 77

  2 omega   66.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       31.3363 -178.0000   60.0000 47

  3 omega   14.00   97.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       31.3363   57.0000   60.0000 83

  4 omega   36.00   72.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       31.3363  178.0000  -30.0000 36

  5 omega   35.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       31.3363  178.0000 -120.0000 41

  6 omega -133.00 -100.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -86.0000  -91.0000   60.0000 33

  7 omega -154.00 -121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -86.0000  -91.0000  -90.0000 33

  8 omega   32.00   59.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -25.0000 -180.0000 27

  9 omega   71.00  136.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   63.0000   60.0000 65

 10 omega   36.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -91.0000  -30.0000 87

 11 omega   64.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -91.0000 -120.0000 44

 12 omega   28.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -77.0000 -120.0000 61

 13 omega   21.00   84.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -111.0000 -120.0000 63

 14 omega   83.00  118.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  111.0000   60.0000 35

 15 omega  122.00  149.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  111.0000  150.0000 27

 16 omega   80.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  111.0000  150.0000 25

 17 omega  124.00  149.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  111.0000   60.0000 25

 18 omega   50.00   81.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -50.0000  120.0000 31

 19 omega   25.00   83.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -50.0000   90.0000 58

 20 omega   26.00   51.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -25.0000   30.0000 25

 21 omega   24.00   58.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -25.0000   90.0000 34

 22 omega   31.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -77.0000   90.0000 63
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0469943000
_diffrn_orient_matrix_UB_12      -0.1102761000
_diffrn_orient_matrix_UB_13      0.0161915000
_diffrn_orient_matrix_UB_21      -0.0352565000
_diffrn_orient_matrix_UB_22      0.0407731000
_diffrn_orient_matrix_UB_23      0.1101335000
_diffrn_orient_matrix_UB_31      -0.1470224000
_diffrn_orient_matrix_UB_32      0.0253330000
_diffrn_orient_matrix_UB_33      -0.1068068000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5142
_diffrn_reflns_theta_full        63.08
_diffrn_reflns_theta_max         63.08
_diffrn_reflns_theta_min         4.43
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35403
_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    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_recrystallization_method 'Vapour deposition'
_refine_diff_density_max         1.862
_refine_diff_density_min         -4.594
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+1.7499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                3305
_reflns_number_total             3508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce00301a2.cif
_cod_data_source_block           exp_22016
_cod_depositor_comments
'Adding full bibliography for 7242699--7242712.cif.'
_cod_original_cell_volume        1395.94(19)
_cod_database_code               7242702
_reflns_odcompleteness_completeness 89.63
_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 C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'