Gas Storage and Diffusion through Nanocages and Windows in Porous Metal‒Organic Framework Cu2(2,3,5,6-tetramethylbenzene-1,4-diisophthalate)(H2O)2
Li, Liangjun; Bell, Jon G.; Tang, Sifu; Lv, Xiaoxia; Wang, Chao; Xing, Yanlong; Zhao, Xuebo; Thomas, K. Mark; Chemistry of Materials 26 (2014) 4679–; doi:10.1021/cm403697m

data_4002053
_publ_section_title
;
 Gas Storage and Diffusion through Nanocages and Windows in Porous
 Metal--Organic Framework
 Cu2(2,3,5,6-tetramethylbenzene-1,4-diisophthalate)(H2O)2
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4679
_journal_paper_doi               10.1021/cm403697m
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'C6.5 H5.5 Cu0.5 N0 O2.5'
_chemical_formula_weight         155.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   18.945(4)
_cell_length_b                   18.945(4)
_cell_length_c                   27.561(10)
_cell_measurement_temperature    293(2)
_cell_volume                     9892(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1103
_diffrn_reflns_av_sigmaI/netI    0.1052
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            13150
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.9163
_exptl_absorpt_correction_T_min  0.8422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   saddabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2473
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                993
_reflns_number_total             2473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm403697m_si_001.cif
_cod_data_source_block           12-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--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 4002053.cif.
;
_cod_original_sg_symbol_H-M      I4/mmm
_cod_original_formula_sum        'C6.50 H5.50 Cu0.50 N0 O2.50'
_cod_database_code               4002053