Identification of solid-state forms of cucurbit[6]uril for carbon dioxide capture
Tian, Jian; Liu, Jian; Liu, Jun; Thallapally, Praveen K.; CrystEngComm 15 (2013) 1528–; doi:10.1039/c3ce27017c

data_7209205
_publ_section_title
;
 Identification of solid-state forms of cucurbit[6]uril for carbon dioxide
 capture
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1528
_journal_paper_doi               10.1039/c3ce27017c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C180 H262 Cl3 N120 O101'
_chemical_formula_weight         5829.45
_chemical_name_common            CB6
_chemical_name_systematic
;
?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.1502(4)
_cell_length_b                   22.1502(4)
_cell_length_c                   47.2588(13)
_cell_measurement_temperature    100(2)
_cell_volume                     20080.2(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            299341
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.9710
_exptl_absorpt_correction_T_min  0.9570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9123
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.542
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.63(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.682
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1632
_refine_ls_number_reflns         50988
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      2.684
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.1681
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4077
_refine_ls_wR_factor_ref         0.4182
_reflns_number_gt                39091
_reflns_number_total             50988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27017c.txt
_cod_data_source_block           CB6
_cod_original_sg_symbol_H-M      P32
_cod_database_code               7209205