A study of the interaction between inverted cucurbit[7]uril and symmetric viologens
Gao, Zhongzheng; Bai, Dong; Chen, Lixia; Tao, Zhu; Xiao, Xin; Prior, Timothy J.; Redshaw, Carl; RSC Adv. 7 (2017) 461–; doi:10.1039/C6RA24780F

data_7227369
_publ_section_title
;
 A study of the interaction between inverted cucurbit[7]uril and symmetric
 viologens
;
_journal_issue                   1
_journal_name_full               'RSC Adv.'
_journal_page_first              461
_journal_paper_doi               10.1039/C6RA24780F
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety
;
2(C42 H42 N28 O14), C21 N2, C12 N, 4(Cd Cl4), 8(O) 
;
_chemical_formula_sum            'C117 H85 Cd4 Cl16 N58 O36'
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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_audit_update_record
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2016-11-03 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 98.161(3)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            89604
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_diffrn_reflns_theta_full        25.000
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_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.782
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.081
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     950
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_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1644P)^2^+47.2438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2972
_refine_ls_wR_factor_ref         0.3678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8715
_reflns_number_total             15902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra24780f2.cif
_cod_data_source_block           shelx
_cod_database_code               7227369
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.823
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_shelx_res_checksum              84139
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