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_7116309
_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            'C53 H86 Cl N22 O16.5'
_chemical_formula_weight         1330.88
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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.
;
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_cell_angle_gamma                90
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_cell_length_c                   14.8139(17)
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_computing_cell_refinement       'Bruker SMART'
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.993
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.0789
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_diffrn_reflns_Laue_measured_fraction_max 0.993
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_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            62520
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_gt           0.1177
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.1662P)^2^+59.7235P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3256
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_reflns_number_gt                8072
_reflns_number_total             13710
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_40912a
_cod_depositor_comments
'Adding full bibliography for 7116308--7116309.cif.'
_cod_original_formula_sum        'C53 H86 Cl N22 O16.50'
_cod_database_code               7116309
_shelx_estimated_absorpt_t_min   0.954
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