Anion concentration control in the self-assembly of symmetrical α,α′,δ,δ′-tetramethyl-cucurbit[6]uril-based tubular architectures
Lin, Rui-Lian; Sun, Wen-Qi; Yao, Wen-Rui; Zhu, Jing; Liu, Jing-Xin; RSC Advances 4 (2014) 18323–; doi:10.1039/c4ra01671h

data_7235563
_publ_section_title
;
 Anion concentration control in the self-assembly of symmetrical
 \a,\a&#x2032;,\d,\d&#x2032;-tetramethyl-cucurbit[6]uril-based tubular
 architectures
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              18323
_journal_paper_doi               10.1039/c4ra01671h
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C40 H44 N24 O12, 14(H2 O)'
_chemical_formula_sum            'C40 H72 N24 O26'
_chemical_formula_weight         1305.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.066(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5472(16)
_cell_length_b                   14.6987(17)
_cell_length_c                   31.549(4)
_cell_measurement_reflns_used    5640
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.64
_cell_measurement_theta_min      2.39
_cell_volume                     6694.7(14)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            59972
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                6775
_reflns_number_total             11937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra01671h1.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_cell_volume        6694.7(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7235563
_details_about_the_squeezed_material
;
_platon_squeeze_details               '14 disordered waters were removed from the formula unit by the SQUEEZE process'
;