Encapsulation and solid state sequestration of gases by calix[6]arene-based molecular containers
Lavendomme, Roy; Ajami, Daniela; Moerkerke, Steven; Wouters, Johan; Rissanen, Kari; Luhmer, Michel; Jabin, Ivan; Chem. Commun.  (2017) –; doi:10.1039/C7CC03078A

data_7120170
_publ_section_title
;
 Encapsulation and solid state sequestration of gases by
 calix[6]arene-based molecular containers
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03078A
_journal_year                    2017
_chemical_formula_moiety         'C98 H132 N6 O10, F6 S, 6(C2 H2 Cl4)'
_chemical_formula_sum            'C55 H72 Cl12 F3 N3 O5 S0.5'
_chemical_formula_weight         1353.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2017-04-05 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                109.455(3)
_cell_angle_beta                 102.536(3)
_cell_angle_gamma                102.194(3)
_cell_formula_units_Z            2
_cell_length_a                   13.8587(4)
_cell_length_b                   16.6708(5)
_cell_length_c                   16.8553(6)
_cell_measurement_reflns_used    13336
_cell_measurement_temperature    150.1(4)
_cell_measurement_theta_max      66.9340
_cell_measurement_theta_min      2.9360
_cell_volume                     3410.0(2)
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(14)
_diffrn_measured_fraction_theta_full 0.9711
_diffrn_measured_fraction_theta_max 0.9653
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40500
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         67.4065
_diffrn_reflns_theta_min         2.9542
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       plate
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.7314
_exptl_crystal_size_mid          0.2505
_exptl_crystal_size_min          0.0931
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.390
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11834
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.390
_refine_ls_R_factor_all          0.2377
_refine_ls_R_factor_gt           0.2093
_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          0.5586
_refine_ls_wR_factor_ref         0.5778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8298
_reflns_number_total             11834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03078a2.cif
_cod_data_source_block           SF6_4
_cod_original_formula_sum        'C55 H72 Cl12 F3 N3 O5 S0.50'
_cod_database_code               7120170
_shelx_shelxl_version_number     2014/8
_shelx_res_checksum              31449
_shelx_hkl_checksum              58205