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_4341158
_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 H927.36 Cu112 O560)'
_chemical_formula_sum            'C66 H58 Cu7 O35'
_chemical_formula_weight         1855.90
_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             2014-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   38.6049(7)
_cell_length_b                   38.6049(7)
_cell_length_c                   38.6049(7)
_cell_measurement_reflns_used    3848
_cell_measurement_temperature    150(10)
_cell_measurement_theta_max      51.9550
_cell_measurement_theta_min      3.7920
_cell_volume                     57534.4(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(10)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15151
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.49
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72452
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14992
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.153
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2690
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1753
_refine_ls_R_factor_gt           0.1269
_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^)+(0.2750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3916
_refine_ls_wR_factor_ref         0.4392
_reflns_number_gt                991
_reflns_number_total             2690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5017092_si_003.cif
_cod_data_source_block           yj-1520
_cod_depositor_comments
'Adding full bibliography for 4341157--4341158.cif.'
_cod_original_cell_volume        57534.6(18)
_cod_database_code               4341158
_olex2_refinement_description
;
1. Others
 Fixed Sof: H4B(0.125) H4A(0.125) H9A(0.5) H9B(0.5) H9C(0.5) H3WA(0.125)
 H3WB(0.125) H2W(0.165) H2(0.165)
 Fixed U12: Cu4(0) O4W(0) O3W(0) Cu3(0)
 Fixed U13: Cu4(0) O4W(0) O3W(0) Cu3(0)
 Fixed U23: Cu4(0) O4W(0) O3W(0) Cu3(0)
 Fixed Uiso: H4B(0.2) H4A(0.2) H4(0.165) H6(0.151) H9A(0.207) H9B(0.207)
 H9C(0.207) H3WA(0.234) H3WB(0.234) H2A(0.233) H1A(0.187) H1B(0.187) H2W(0.435)
 H2(0.435)
 Fixed X: Cu4(0.5) O4W(0.5) H4B(0.5155) H4A(0.494) H4(0.4211) H6(0.4218)
 H9A(0.3041) H9B(0.3413) H9C(0.3241) O3W(0.5) H3WA(0.494) H3WB(0.5155)
 H2A(0.3607) H1A(0.2892) H1B(0.2965) H2W(0.4152) H2(0.3911) Cu3(0.5)
 Fixed Y: Cu4(0.5) O4W(0.5) H4B(0.5155) H4A(0.494) H4(0.5789) H6(0.5782)
 H9A(0.5851) H9B(0.5713) H9C(0.5623) O3W(0.5) H3WA(0.494) H3WB(0.5155)
 H2A(0.6393) H1A(0.7108) H1B(0.7035) H2W(0.5848) H2(0.6089) Cu3(0.5)
 Fixed Z: H4B(0.1469) H4A(0.1651) H4(0.2898) H6(0.1839) H9A(0.1829)
 H9B(0.1916) H9C(0.1559) H3WA(0.3093) H3WB(0.3274) H2A(0.2263) H1A(0.3148)
 H1B(0.3487) H2W(0.3891) H2(0.3984)
;