A polyrotaxane-like metal‒organic framework exhibiting luminescent sensing of Eu3+cations and proton conductivity
Song, Bai-Qiao; Wang, Xin-Long; Yang, Guang-Sheng; Wang, Hai-Ning; Liang, Jun; Shao, Kui-Zhan; Su, Zhong-Min; CrystEngComm 16 (2014) 6882–; doi:10.1039/C4CE00546E

data_1516282
_publ_section_title
;
 A polyrotaxane-like metal--organic framework exhibiting luminescent
 sensing of Eu3+cations and proton conductivity
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              6882
_journal_paper_doi               10.1039/C4CE00546E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C60 H60 Cd2 N10 O21'
_chemical_formula_weight         1481.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(5)
_cell_angle_beta                 101.008(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   47.182(5)
_cell_length_b                   9.857(5)
_cell_length_c                   32.787(5)
_cell_measurement_temperature    293(2)
_cell_volume                     14968(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37516
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.8513
_exptl_absorpt_correction_T_min  0.8412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6032
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
The PLATON SQUEEZE procedure was used to treat regions of
diffuse solvent which could not be sensibly modelled
in terms of atomic sites. Their contribution to the
diffraction pattern was removed and modified F(obs)**2
written to a new HKL file. The number of electrons thus located,
914 per unit cell, is included in the formula, formula weight,
calculated density, and F(000). This residual electron density
was assigned to 2 DMF molecules and 3 water molecules, as DMF has 
40 electrons and water has 10 electrons, thus 2 DMF molecules 
and 3 water molecules have totally 110 electrons, colse to 
the 114 electrons removed from 
the asymmetric unit (C2/c system Z=8, 914/8=114) 
;
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         13117
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                8996
_reflns_number_total             13117
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce00546e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC ' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516282.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1516282