Unexpected Selective Gas Adsorption on a ‘Non-Porous’ Metal Organic Framework
Beveridge, Stuart; McAnally, Craig A.; Nichol, Gary S.; Kennedy, Alan R.; Cussen, Edmund J.; Fletcher, Ashleigh J.; Crystals 10 (2020) 548–; doi:10.3390/cryst10060548

data_1558501
_publ_section_title
;
 Unexpected Selective Gas Adsorption on a &#x2018;Non-Porous&#x2019; Metal
 Organic Framework
;
_journal_issue                   6
_journal_name_full               Crystals
_journal_page_first              548
_journal_paper_doi               10.3390/cryst10060548
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C18 H13.5 B Cu F4 N6 O0.75'
_chemical_formula_weight         476.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.816(5)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.6546(8)
_cell_length_b                   17.9133(6)
_cell_length_c                   24.0581(11)
_cell_measurement_reflns_used    13566
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.4630
_cell_measurement_theta_min      3.1921
_cell_volume                     7807.6(6)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diff. Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26295
_diffrn_reflns_point_group_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.815
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 4112 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         14509
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+4.9558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    0.711
_reflns_Friedel_fraction_max     0.711
_reflns_number_gt                11952
_reflns_number_total             14509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sbac008.cif
_cod_data_source_block           sbac008
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C18 H13.50 B Cu F4 N6 O0.75'
_cod_database_code               1558501
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              48825
_shelx_hkl_checksum              14654