Arene guest selectivity and pore flexibility in a metal-organic framework with semi-fluorinated channel walls
Rebecca Smith; Inigo J. Vitorica-Yrezabal; Adrian Hill; Lee Brammer; Philosophical Transactions of the Royal Society A 375 (2017) 1–16; doi:10.1098/rsta.2016.0031

data_1548414
_publ_section_title
;
 Arene guest selectivity and pore flexibility in a metal-organic framework
 with semi-fluorinated channel walls
;
_journal_name_full
'Philosophical Transactions of the Royal Society A'
_journal_page_first              1
_journal_page_last               16
_journal_paper_doi               10.1098/rsta.2016.0031
_journal_volume                  375
_journal_year                    2017
_chemical_formula_moiety         'C12 H12 Ag2 F4 N2 O4'
_chemical_formula_sum            'C12 H12 Ag2 F4 N2 O4'
_chemical_formula_weight         539.98
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            36
_cell_length_a                   25.1849(4)
_cell_length_b                   25.1849(4)
_cell_length_c                   33.2733(7)
_cell_measurement_reflns_used    48925
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.4300
_cell_measurement_theta_min      1.7870
_cell_volume                     18277.1(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -15.74  208.76   0.5000   19.9980
omega____ theta____ kappa____ phi______ frames
    -       32.5000   73.7540   54.2540 449

  2 omega    0.06  199.56   0.5000   19.9980
omega____ theta____ kappa____ phi______ frames
    -       37.5000   73.7537 -123.2450 399

  3 phi    -23.87  -15.37   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
 116.7560   35.0000   73.7540     -     17

  4 phi    106.60  227.60   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
 116.7556   12.5000   73.7537     -     242

  5 omega   79.76  216.76   0.5000   19.9980
omega____ theta____ kappa____ phi______ frames
    -       40.0000   73.7537  -40.7444 274

  6 omega  -20.64  133.86   0.5000   19.9980
omega____ theta____ kappa____ phi______ frames
    -      -32.5000   73.7537 -148.2456 309

  7 omega  -57.64  139.36   0.5000   19.9980
omega____ theta____ kappa____ phi______ frames
    -      -12.5000   73.7537  -38.2437 394

  8 omega   -4.24  208.76   0.5000   19.9980
omega____ theta____ kappa____ phi______ frames
    -       35.0000   73.7537   41.7556 426

  9 omega   93.26  139.26   0.5000   19.9980
omega____ theta____ kappa____ phi______ frames
    -      -37.5000   73.7537  116.7556 92
;
_diffrn_measurement_device       'abstract diffractometer'
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'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      -0.0137326000
_diffrn_orient_matrix_UB_12      0.0168771000
_diffrn_orient_matrix_UB_13      0.0071001000
_diffrn_orient_matrix_UB_21      -0.0279955000
_diffrn_orient_matrix_UB_22      -0.0277639000
_diffrn_orient_matrix_UB_23      0.0030761000
_diffrn_orient_matrix_UB_31      0.0092479000
_diffrn_orient_matrix_UB_32      -0.0017103000
_diffrn_orient_matrix_UB_33      0.0198602000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            98053
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.233
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       needle
_exptl_crystal_F_000             9360
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3728
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0376P)^2^+39.0121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3383
_reflns_number_total             3728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rsta20160031supp3.cif
_cod_data_source_block           ilb1928
_cod_original_cell_volume        18277.0(7)
_cod_database_code               1548414
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.29
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              75549
_shelx_hkl_checksum              8624
_olex2_submission_special_instructions 'No special instructions were received'