Mono- and Dihydroxylated Symmetrical Octamethylcucurbiturils and Allylated Derivatives.
Shen, Fang-Fang; Chen, Kai; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; Cong, Hang; Organic letters 18 (2016) 5544–5547; doi:10.1021/acs.orglett.6b02789

data_1555873
_publ_section_title
;
 Mono- and Dihydroxylated Symmetrical Octamethylcucurbiturils and
 Allylated Derivatives.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              5544
_journal_page_last               5547
_journal_paper_doi               10.1021/acs.orglett.6b02789
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C44 H76 Cd2 Cl8 N24 O23'
_chemical_formula_weight         1817.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                62.564(3)
_cell_angle_beta                 77.540(3)
_cell_angle_gamma                80.141(4)
_cell_formula_units_Z            1
_cell_length_a                   12.5479(18)
_cell_length_b                   12.643(2)
_cell_length_c                   13.1867(19)
_cell_measurement_reflns_used    4730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.23
_cell_volume                     1806.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12965
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.535
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.8294
_exptl_absorpt_correction_T_min  0.7592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.733
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0814
_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^)+(0.1215P)^2^+3.9936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4702
_reflns_number_total             7415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b02789_si_002.cif
_cod_data_source_block           p
_cod_database_code               1555873
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.829
_shelx_res_checksum              57239
_shelx_hkl_checksum              99319