Multiple noncovalent interaction constructed polymeric supramolecular crystals: recognition of butyl viologen by para-dicyclohexanocucurbit[6]uril and α,α′,δ,δ′-tetramethylcucurbit[6]uril
Xiao, Zhi-You; Lin, Rui-Lian; Tao, Zhu; Liu, Qing-Yun; Liu, Jing-Xin; Xiao, Xin; Organic Chemistry Frontiers 4 (2017) 2422–; doi:10.1039/C7QO00708F

data_1553882
_publ_section_title
;
 Multiple noncovalent interaction constructed polymeric supramolecular
 crystals: recognition of butyl viologen by
 para-dicyclohexanocucurbit[6]uril and
 \a,\a&#x2032;,\d,\d&#x2032;-tetramethylcucurbit[6]uril
;
_journal_issue                   12
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              2422
_journal_paper_doi               10.1039/C7QO00708F
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C108 H176 Cl6 N52 O50 Sr2'
_chemical_formula_weight         3390.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2017-08-07 deposited with the CCDC.
2017-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                92.995(2)
_cell_angle_beta                 98.521(2)
_cell_angle_gamma                106.862(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8381(7)
_cell_length_b                   15.6916(9)
_cell_length_c                   22.2878(13)
_cell_measurement_reflns_used    8409
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.28
_cell_volume                     4227.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35274
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.93
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_correction_T_min  0.7979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1766
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         14647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1286P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                10259
_reflns_number_total             14647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qo00708f1.cif
_cod_data_source_block           p_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1553882