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_7242704
_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_sum            'C84 H120 Cl8 N6 O4 Zn2'
_chemical_formula_weight         1692.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-23 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.807(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0806(2)
_cell_length_b                   14.0971(3)
_cell_length_c                   27.4716(6)
_cell_measurement_reflns_used    45339
_cell_measurement_temperature    100.5(7)
_cell_measurement_theta_max      30.431
_cell_measurement_theta_min      2.397
_cell_volume                     4260.93(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.5(7)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.431
_diffrn_reflns_theta_min         2.397
_exptl_absorpt_coefficient_mu    0.865
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             1788.0
_refine_diff_density_max         3.062
_refine_diff_density_min         -2.410
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         10706
_refine_ls_number_restraints     461
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0806
_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^)+(0.1387P)^2^+21.0731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8740
_reflns_number_total             12925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00301a2.cif
_cod_data_source_block           1-100K
_cod_depositor_comments
'Adding full bibliography for 7242699--7242712.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242704
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              90517
_shelx_hkl_checksum              15446