CO catalytic oxidation by metal organic framework containing high density of reactive copper sites
Yonggang Zhao; Moothetty Padmanabhan; Qihan Gong; Nobuko Tsumori; Qiang Xu; Jing Li; Chem.Commun. 47 (2011) 6377–; doi:10.1039/c1cc00001b

data_7106470
_publ_section_title
;
 CO catalytic oxidation by metal organic framework containing high density
 of reactive copper sites
;
_journal_name_full               Chem.Commun.
_journal_page_first              6377
_journal_paper_doi               10.1039/c1cc00001b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C32 H34.5 Cu5 N4 O36.25'
_chemical_formula_weight         1372.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.086(5)
_cell_angle_beta                 62.443(5)
_cell_angle_gamma                62.128(5)
_cell_formula_units_Z            1
_cell_length_a                   10.851(3)
_cell_length_b                   11.497(4)
_cell_length_c                   11.603(4)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.32
_cell_volume                     1132.9(6)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12836
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    2.431
_exptl_absorpt_correction_T_max  0.9737
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism_lathe
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6280
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                4934
_reflns_number_total             6280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc00001b.txt
_cod_data_source_block           mp_3d
_cod_original_cell_volume        1133.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32 H34.50 Cu5 N4 O36.25'
_cod_database_code               7106470