Direct Observation of Two Types of Proton Conduction Tunnels Coexisting in a New Porous Indium‒Organic Framework
Zhao, Xiang; Mao, Chengyu; Bu, Xianhui; Feng, Pingyun; Chemistry of Materials 26 (2014) 2492–; doi:10.1021/cm500473f

data_4001939
_publ_section_title
;
 Direct Observation of Two Types of Proton Conduction Tunnels Coexisting
 in a New Porous Indium--Organic Framework
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2492
_journal_paper_doi               10.1021/cm500473f
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'C7 H7 In N3 O9.5'
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_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   17.2988(15)
_cell_length_b                   18.1190(16)
_cell_length_c                   31.676(3)
_cell_measurement_temperature    150(2)
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_cell_volume                     9928.4(15)
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -30
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_diffrn_reflns_theta_max         33.98
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       disc
_exptl_crystal_F_000             6272
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.901
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     219
_refine_ls_number_reflns         4745
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0314P)^2^+19.6575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                3891
_reflns_number_total             4745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm500473f_si_002.cif
_cod_data_source_block           CPM-102
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4001939.cif.
;
_cod_original_cell_volume        9928.3(15)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'C7 H7 In N3 O9.50'
_cod_database_code               4001939