Local Structure and Xenon Adsorption Behavior of Metal-Organic Framework System [M2(O2CPh)4(pyz)]n (M = Rh and Cu) As Studied with Use of Single-Crystal X-ray Diffraction, Adsorption Isotherm, and Xenon-129 NMR
Ueda, T.; Kurokawa, K.; Eguchi, T.; Kachi-Terajima, C.; Takamizawa, S.; Journal of Physical Chemistry C 111 (2007) 1524–; doi:10.1021/jp065321x

data_1505057
_publ_section_title
;
 Local Structure and Xenon Adsorption Behavior of Metal-Organic Framework
 System [M2(O2CPh)4(pyz)]n (M = Rh and Cu) As Studied with Use of
 Single-Crystal X-ray Diffraction, Adsorption Isotherm, and Xenon-129 NMR
;
_journal_issue                   3
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              1524
_journal_paper_doi               10.1021/jp065321x
_journal_volume                  111
_journal_year                    2007
_chemical_formula_sum            'C32 H24 Cu2 Kr1.72 N2 O8'
_chemical_formula_weight         835.75
_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                90.00
_cell_angle_beta                 99.002(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.631(3)
_cell_length_b                   9.7039(13)
_cell_length_c                   19.276(3)
_cell_measurement_temperature    298
_cell_volume                     3442.0(9)
_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      298
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1234
_diffrn_reflns_av_sigmaI/netI    0.1325
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9804
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.482
_exptl_absorpt_correction_T_max  0.8733
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     276
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                1340
_reflns_number_total             3053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp065321xsi20060817_042244.cif
_cod_data_source_block           41113n1_1b_Kr
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3442.1(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1505057