Ionic radius-dependent self-assembly of closed/opened molecular capsules based on pentacyclopentanocucurbit[5]uril
Hu, Ying-Feng; Chen, Kai; Lin, Rui-Lian; Sun, Wen-Qi; Zhu, Jing; Liu, Jing-Xin; Xue, Sai-Feng; Zhu, Qian-Jiang; Tao, Zhu; RSC Advances 2 (2012) 5663–; doi:10.1039/c2ra20569f

data_7238646
_publ_section_title
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 Ionic radius-dependent self-assembly of closed/opened molecular capsules
 based on pentacyclopentanocucurbit[5]uril
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              5663
_journal_paper_doi               10.1039/c2ra20569f
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C50 H82 N24 O32 Sr2'
_chemical_formula_weight         1706.64
_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
_cell_angle_alpha                90.005(2)
_cell_angle_beta                 97.736(2)
_cell_angle_gamma                103.096(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3443(7)
_cell_length_b                   15.8451(10)
_cell_length_c                   18.6881(12)
_cell_measurement_reflns_used    5090
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.20
_cell_volume                     3240.4(4)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36299
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.761
_exptl_absorpt_correction_T_max  0.8034
_exptl_absorpt_correction_T_min  0.5858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         12323
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0789P)^2^+8.1015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                9286
_reflns_number_total             12323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra20569f.txt
_cod_data_source_block           p1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' 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               7238646