Exploring the host–guest interactions of small molecules in UoC-9(Ca)
Sebastian, Sean S.; Dicke, Finn P.; Ruschewitz, Uwe; CrystEngComm 26 (2024) 6361–6368; doi:10.1039/D4CE01007H

data_7249492
_publ_section_title
;
 Exploring the host--guest interactions of small molecules in UoC-9(Ca)
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              6361
_journal_page_last               6368
_journal_paper_doi               10.1039/D4CE01007H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C93 H55 Ca5 F9 O27'
_chemical_formula_weight         1975.77
_chemical_name_common            Hacac@UoC-9(Ca)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_space_group_name_Hall           'I 2 -2a'
_space_group_name_H-M_alt        'I m a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual-space
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-13 deposited with the CCDC.	2024-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.5957(19)
_cell_length_b                   16.8364(9)
_cell_length_c                   28.2441(16)
_cell_measurement_reflns_used    9116
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.73
_cell_measurement_theta_min      2.80
_cell_volume                     15024.7(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1253
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            190537
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.691
_diffrn_reflns_theta_min         2.797
_diffrn_source                   sealed-tube
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.873
_exptl_crystal_description       prism
_exptl_crystal_F_000             4040
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.121(11)
_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     820
_refine_ls_number_reflns         15103
_refine_ls_number_restraints     319
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0792P)^2^+18.8719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1658
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                13825
_reflns_number_total             15105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01007h2.cif
_cod_data_source_block           sss_fdp3d2_0ma_a_sq
_cod_depositor_comments
'Adding full bibliography for 7249492--7249497.cif.'
_cod_database_code               7249492
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.820
_shelx_res_checksum              24086
_shelx_fab_checksum              59906