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_7242712
_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 H27 Ir N3 O2'
_chemical_formula_sum            'C36 H27 Ir N3 O2'
_chemical_formula_weight         725.80
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_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
_audit_block_doi                 10.5517/ccdc.csd.cc26wtc9
_audit_creation_date             2020-11-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-12-26 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.163(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5542(2)
_cell_length_b                   17.6038(4)
_cell_length_c                   16.6076(3)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.6610
_cell_measurement_theta_min      3.6550
_cell_volume                     3084.96(11)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12320
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.887
_diffrn_reflns_theta_min         3.091
_exptl_absorpt_coefficient_mu    4.364
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72304
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.282
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.024(14)
_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     758
_refine_ls_number_reflns         8812
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+3.9122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                8545
_reflns_number_total             8812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00301a2.cif
_cod_data_source_block           a_sq_d
_cod_depositor_comments
;
Adding full bibliography for 7242699--7242712.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C72 H54 Ir2 N6 O4'
_cod_original_formula_weight         1451.61
_cod_original_formula_moiety         'C36 H27 Ir N3 O2, C36 H26 Ir N3 O2'
_cod_original_formula_units_Z            2
_cod_database_code               7242712
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   1.00000
_shelx_estimated_absorpt_t_min   0.72304
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.976(14)
 0.024(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C47) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.005
4.a Ternary CH refined with riding coordinates:
 C32(H32), C68(H68)
4.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C69(H69A,H69B)
4.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),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C44(H44), C45(H45), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C54(H54),
  C55(H55), C56(H56), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64),
 C65(H65), C70(H70), C71(H71), C72(H72)
;
_shelx_fab_checksum              70454
_olex2_submission_special_instructions 'No special instructions were received'