Switching on the proton transport pathway of a lanthanide metal-organic framework by one-pot loading of tetraethylene glycol for high proton conduction.
Wang, Xi; Lou, Dandan; Lu, Xiangcheng; Wu, Jianbin; Mu, Ying; Yan, Yan; Zhang, Qian; Bai, Ming; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9096–9102; doi:10.1039/c8dt01350k

data_7046659
_publ_section_title
;
 Switching on the proton transport pathway of a lanthanide metal-organic
 framework by one-pot loading of tetraethylene glycol for high proton
 conduction.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9096
_journal_page_last               9102
_journal_paper_doi               10.1039/c8dt01350k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C2 H11 O10 P2 Sm'
_chemical_formula_weight         407.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-28 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   20.5506(18)
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      2.88
_cell_volume                     1959.1(2)
_computing_cell_refinement       'Bruker SMART'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.0cm
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10370
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.116
_diffrn_reflns_theta_max         25.116
_diffrn_reflns_theta_min         2.878
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.360
_exptl_absorpt_correction_T_max  0.3940
_exptl_absorpt_correction_T_min  0.3486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.763
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.951
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.2758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1557
_reflns_number_total             1743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01350k2.cif
_cod_data_source_block           YY
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046659.cif.
;
_cod_database_code               7046659
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.349
_shelx_estimated_absorpt_t_max   0.394
_shelx_res_checksum              51719