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_7249495
_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            'C111.835 H90.23666 Ca5 F9 N5.76666 O25.76666'
_chemical_formula_weight         2298.26
_chemical_name_common            NMP@UoC-9
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dualspace
_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            12
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_cell_length_b                   49.659(10)
_cell_length_c                   28.956(6)
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_cell_measurement_theta_max      18.7000
_cell_measurement_theta_min      1.5310
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_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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 0.997
_diffrn_measurement_device_type
'Kappa-diffractometer, P24 Beamline, DESY Hamburg (Germany)'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.500
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            165206
_diffrn_reflns_point_group_measured_fraction_full 0.741
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_theta_full        17.458
_diffrn_reflns_theta_max         18.449
_diffrn_reflns_theta_min         1.453
_diffrn_source                   'U29 PETRA III undulator'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_description       prism
_exptl_crystal_F_000             14265
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4678
_refine_ls_number_reflns         71589
_refine_ls_number_restraints     1507
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.0970
_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^)+(0.1902P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2570
_refine_ls_wR_factor_ref         0.3181
_reflns_Friedel_coverage         0.438
_reflns_Friedel_fraction_full    0.473
_reflns_Friedel_fraction_max     0.455
_reflns_number_gt                32322
_reflns_number_total             71589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01007h2.cif
_cod_data_source_block           k408_a_sq_sq_sq_sq
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249492--7249497.cif.
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_cod_original_cell_volume        46062(16)
_cod_database_code               7249495
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              24705
_shelx_fab_checksum              3816