Improving the Porosity and Catalytic Capacity of a Zinc Paddlewheel Metal-Organic Framework (MOF) through Metal-Ion Metathesis in a Single-Crystal-to-Single-Crystal Fashion.
Yang, Jie; Wang, Xiaoqing; Dai, Fangna; Zhang, Liangliang; Wang, Rongming; Sun, Daofeng; Inorganic chemistry 53 (2014) 10649–10653; doi:10.1021/ic5017092

data_4341157
_publ_section_title
;
 Improving the Porosity and Catalytic Capacity of a Zinc Paddlewheel
 Metal-Organic Framework (MOF) through Metal-Ion Metathesis in a
 Single-Crystal-to-Single-Crystal Fashion.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10649
_journal_page_last               10653
_journal_paper_doi               10.1021/ic5017092
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '0.06(C1056 H576 O560 Zn112), 4(N0.5 O1.5)'
_chemical_formula_sum            'C66 H36 N2 O41 Zn7'
_chemical_formula_weight         1970.56
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-03-23
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   38.5910(8)
_cell_length_b                   38.5910(8)
_cell_length_c                   38.5910(8)
_cell_measurement_temperature    263(2)
_cell_volume                     57472(2)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      263.15
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            10694
_diffrn_reflns_theta_full        64.10
_diffrn_reflns_theta_max         64.10
_diffrn_reflns_theta_min         3.80
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.8728
_exptl_crystal_density_diffrn    0.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             15744
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0760
_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^)+(0.1677P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2614
_reflns_number_gt                1393
_reflns_number_total             2348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5017092_si_002.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 4341157--4341158.cif.'
_cod_database_code               4341157