A cucurbit[5]uril analogue from dimethylpropanediurea-formaldehyde condensation.
Jiang, Xiaoqing; Yao, Xuyang; Huang, Xinghua; Wang, Qiaochun; Tian, He; Chemical communications (Cambridge, England) 51 (2015) 2890–; doi:10.1039/c4cc09900a

data_7116308
_publ_section_title
;
 A cucurbit[5]uril analogue from dimethylpropanediurea-formaldehyde
 condensation.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2890
_journal_paper_doi               10.1039/c4cc09900a
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C45 H77 Ca2 Cl4 N20 O18.5'
_chemical_formula_weight         1416.22
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-12-01 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.519(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   15.5743(19)
_cell_length_c                   28.894(4)
_cell_measurement_reflns_used    9096
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.29
_cell_volume                     12329(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            84639
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         0.743
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.520
_platon_squeeze_details          ' '
_refine_diff_density_max         2.084
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         26809
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_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.1034P)^2^+27.0490P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21423
_reflns_number_total             26809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09900a2.cif
_cod_data_source_block           mo_40418ca
_cod_depositor_comments
'Adding full bibliography for 7116308--7116309.cif.'
_cod_original_formula_sum        'C45 H77 Ca2 Cl4 N20 O18.50'
_cod_database_code               7116308
_shelx_estimated_absorpt_t_min   0.761
_shelx_estimated_absorpt_t_max   0.802
_shelxl_version_number           2013-2
_shelx_res_checksum              67422