Highly selective CO2vs. N2 adsorption in the cavity of a molecular coordination cage.
Wright, James S.; Metherell, Alexander J.; Cullen, William M.; Piper, Jerico R.; Dawson, Robert; Ward, Michael D.; Chemical communications (Cambridge, England) 53 (2017) 4398–4401; doi:10.1039/c7cc01959a

data_7120083
_publ_section_title
;
 Highly selective CO2vs. N2 adsorption in the cavity of a molecular
 coordination cage.
;
_journal_issue                   31
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4398
_journal_page_last               4401
_journal_paper_doi               10.1039/c7cc01959a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C180.5 H163 B8 Co4 F32 N36 O15.5 S'
_chemical_formula_weight         4046.72
_chemical_properties_physical    ', Efflorescent'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-14 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.279(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.523(4)
_cell_length_b                   39.478(5)
_cell_length_c                   42.338(7)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.23
_cell_measurement_theta_min      2.30
_cell_volume                     44158(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            57443
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        17.283
_diffrn_reflns_theta_max         17.283
_diffrn_reflns_theta_min         0.927
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             16592
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1934
_refine_ls_number_reflns         12916
_refine_ls_number_restraints     2551
_refine_ls_restrained_S_all      1.988
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.1637
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4755
_refine_ls_wR_factor_ref         0.5147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7973
_reflns_number_total             12916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01959a2.cif
_cod_data_source_block           c2ctry2_a_sqd
_cod_original_cell_volume        44159(12)
_cod_original_formula_sum        'C180.50 H163 B8 Co4 F32 N36 O15.50 S'
_cod_database_code               7120083
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.922
_shelx_res_checksum              30606