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_7120171
_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         'C96H144N6O12,4(C2H2Cl4),C O2,8(H2O)'
_chemical_formula_sum            'C105 H162 Cl16 N6 O22'
_chemical_formula_weight         2428
_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   mixed
_audit_creation_method           SHELXL-2014/8
_audit_update_record
;
2017-04-18 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                109.746(7)
_cell_angle_beta                 102.230(6)
_cell_angle_gamma                102.209(6)
_cell_formula_units_Z            1
_cell_length_a                   13.8689(9)
_cell_length_b                   16.6934(13)
_cell_length_c                   16.8118(12)
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    149.95(10)
_cell_measurement_theta_max      24.3440
_cell_measurement_theta_min      2.9520
_cell_volume                     3406.5(5)
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149.95(10)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.719
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.887
_diffrn_reflns_Laue_measured_fraction_max 0.719
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20920
_diffrn_reflns_point_group_measured_fraction_full 0.887
_diffrn_reflns_point_group_measured_fraction_max 0.719
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.973
_exptl_absorpt_coefficient_mu    0.38
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87785
_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.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_description       plate
_exptl_crystal_F_000             1898
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.720
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         12207
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      2.055
_refine_ls_R_factor_all          0.2631
_refine_ls_R_factor_gt           0.2137
_refine_ls_shift/su_max          0.003
_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          0.5386
_refine_ls_wR_factor_ref         0.5728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7139
_reflns_number_total             12207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03078a2.cif
_cod_data_source_block           CO2_4
_cod_database_code               7120171
_shelx_shelxl_version_number     2014/8
_shelx_res_checksum              55780
_shelx_hkl_checksum              39022