Selective adsorption of fluorinated super greenhouse gases within a metal-organic framework with dynamic corrugated ultramicropores.
Whitehead, Bevan S.; Brennessel, William W.; Michtavy, Shane S.; Silva, Hope A.; Kim, Jaehwan; Milner, Phillip J.; Porosoff, Marc D.; Barnett, Brandon R.; Chemical science 15 (2024) 5964–5972; doi:10.1039/d3sc07007g

data_1571274
_publ_section_title
;
 Selective adsorption of fluorinated super greenhouse gases within a
 metal-organic framework with dynamic corrugated ultramicropores.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              5964
_journal_page_last               5972
_journal_paper_doi               10.1039/d3sc07007g
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C17 H8 F6 O4 Zn'
_chemical_formula_sum            'C17 H8 F6 O4 Zn'
_chemical_formula_weight         455.60
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-12-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-21 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.2065(6)
_cell_length_b                   21.2065(6)
_cell_length_c                   7.6905(3)
_cell_measurement_reflns_used    4989
_cell_measurement_temperature    250.00(10)
_cell_measurement_theta_max      79.0910
_cell_measurement_theta_min      2.4360
_cell_volume                     2995.18(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -153.00 -60.00   0.50   60.00    --  -91.75-144.00 -77.00  186
  2  \w     45.00 125.00   0.50   60.00    --  113.25-144.00 -77.00  160
  3  \w    -86.00 -13.00   0.50   40.00    --  -47.21 126.00 167.00  146
  4  \w     -9.00  28.00   0.50   40.00    --  -47.21  19.00  90.00   74
  5  \w     -9.00  28.00   0.50   40.00    --  -47.21  19.00  60.00   74
  6  \w     42.00 106.00   0.50   60.00    --  113.25 -94.00  60.00  128
  7  \w     42.00  83.00   0.50   60.00    --  113.25 -61.00   0.00   82
  8  \w     42.00 106.00   0.50   60.00    --  113.25 -94.00  30.00  128
  9  \w     97.00 178.00   0.50   60.00    --  113.25  61.00-180.00  162
 10  \w   -120.00 -32.00   0.50   40.00    --  -47.21 -57.00 120.00  176
 11  \w     25.00 120.00   0.50   40.00    --   47.21  77.00 -60.00  190
 12  \w     97.00 174.00   0.50   60.00    --  113.25  61.00  90.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0342221000
_diffrn_orient_matrix_UB_12      -0.0832785000
_diffrn_orient_matrix_UB_13      -0.0141497000
_diffrn_orient_matrix_UB_21      -0.0763098000
_diffrn_orient_matrix_UB_22      -0.0082560000
_diffrn_orient_matrix_UB_23      -0.0099411000
_diffrn_orient_matrix_UB_31      0.0062599000
_diffrn_orient_matrix_UB_32      0.0062506000
_diffrn_orient_matrix_UB_33      -0.1995370000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1689
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14225
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.434
_diffrn_reflns_theta_min         2.406
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       needle
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
;
 Flack x determined using 456 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1043P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.642
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                1471
_reflns_number_total             2146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc07007g2.cif
_cod_data_source_block           brbbsw100
_cod_depositor_comments
'Adding full bibliography for 1571271--1571275.cif.'
_cod_original_cell_volume        2995.2(2)
_cod_original_sg_symbol_Hall     'P 62 2c (0 0 1)'
_cod_database_code               1571274
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_usercomment     '250 K CH4 dosed xtal'
_shelx_estimated_absorpt_t_max   0.949
_shelx_estimated_absorpt_t_min   0.644
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
;
_shelx_res_checksum              50131
_olex2_submission_original_sample_id brbbsw100_250
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.368
_oxdiff_exptl_absorpt_empirical_full_min 0.266