Metal-Organic Framework with Rationally Tuned Micropores for Selective Adsorption of Water over Methanol
Banglin Chen; Yanyan Ji; Ming Xue; Frank R. Fronczek; Eric J. Hurtado; Jalal U. Mondal; Chengdu Liang; Sheng Dai; Inorganic Chemistry 47 (2008) 5543–5545; doi:10.1021/ic8004008

data_4305404
_publ_section_title
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Metal-Organic Framework with Rationally Tuned Micropores for Selective
Adsorption of Water over Methanol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5543
_journal_page_last               5545
_journal_paper_doi               10.1021/ic8004008
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H24 Cu2 N2 O8, 0.76(H2 O)'
_chemical_formula_sum            'C22 H25.52 Cu2 N2 O8.76'
_chemical_formula_weight         585.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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
_cell_angle_beta                 103.665(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9211(3)
_cell_length_b                   13.7081(3)
_cell_length_c                   9.1075(2)
_cell_measurement_reflns_used    4691
_cell_measurement_temperature    90
_cell_measurement_theta_max      67.9
_cell_measurement_theta_min      3.8
_cell_volume                     2537.99(9)
_computing_cell_refinement       'Bruker Apex-II '
_computing_data_collection       'Bruker Apex-II'
_computing_data_reduction        'Bruker Apex-II '
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker Kappa Apex-II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11868
_diffrn_reflns_theta_full        68.5
_diffrn_reflns_theta_max         68.5
_diffrn_reflns_theta_min         3.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1199
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.52
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack (1983) '
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_coef       0.00026(6)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4241
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.042
_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^)+(0.0719P)^2^+1.6106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.110
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                3814
_reflns_number_total             4241
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic8004008-file003_3.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 '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4305404