Acyclic Cucurbit[n]uril Congeners Are High Affinity Hosts
Da Ma; Peter Y. Zavalij; Lyle Isaacs; Journal of Organic Chemistry 75 (2010) 4786–4795; doi:10.1021/jo100760g

data_4025536
_publ_section_title
;
 Acyclic Cucurbit[n]uril Congeners Are High Affinity Hosts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4786
_journal_page_last               4795
_journal_paper_doi               10.1021/jo100760g
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety
'C70 H60 N16 O20, C8 H14 N2, (C2 F3 O2)2, (C2 H F3 O2)7, (H2 O)2'
_chemical_formula_sum            'C96 H90 F27 N18 O40'
_chemical_formula_weight         2648.86
_chemical_name_common            'CB-diammonium complex'
_chemical_name_systematic
;
CB-diammonium complex
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                110.6669(6)
_cell_angle_beta                 93.2447(7)
_cell_angle_gamma                101.5304(7)
_cell_formula_units_Z            2
_cell_length_a                   16.1139(8)
_cell_length_b                   18.5996(9)
_cell_length_c                   22.6067(11)
_cell_measurement_reflns_used    18135
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.2
_cell_volume                     6151.5(5)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 11.198
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      610,610,610
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0031687
_diffrn_orient_matrix_UB_12      -0.0047315
_diffrn_orient_matrix_UB_13      -0.0452289
_diffrn_orient_matrix_UB_21      0.0195003
_diffrn_orient_matrix_UB_22      -0.0501496
_diffrn_orient_matrix_UB_23      -0.0091307
_diffrn_orient_matrix_UB_31      -0.0608265
_diffrn_orient_matrix_UB_32      -0.0309550
_diffrn_orient_matrix_UB_33      -0.0122448
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45435
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       prism
_exptl_crystal_F_000             2710
_exptl_crystal_id                'Isaacs/DaMa Host-Guest D-194-PXD'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         21552
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0828
_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^)+(0.01P)^2^+15.48P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1786
_reflns_number_gt                15838
_reflns_number_total             21552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100760g_si_003.cif
_cod_data_source_block           1774
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025536
_diffrn_measurement_frame_width-ccd -0.30
_diffrn_measurement_total_frames-ccd 1830
_diffrn_measurement_frame_time-ccd 23
_diffrn_measurement_total_time-ccd 14.7
_diffrn_detector_distance-ccd    6.000
_diffrn_measurement_frame_size-ccd 512