Probing the Lewis Acid Sites and CO Catalytic Oxidation Activity of the Porous Metal-Organic Polymer [Cu(5-methylisophthalate)]
Ru-Qiang Zou; Hiroaki Sakurai; Song Han; Rui-Qin Zhong; Qiang Xu; Journal of the American Chemical Society 129 (2007) 8402–8403; doi:10.1021/ja071662s

data_4109632
_publ_section_title
;
 Probing the Lewis Acid Sites and CO Catalytic Oxidation Activity of the
 Porous Metal-Organic Polymer [Cu(5-methylisophthalate)]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8402
_journal_page_last               8403
_journal_paper_doi               10.1021/ja071662s
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C9 H12 Cu O7'
_chemical_formula_weight         295.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.0403(7)
_cell_length_b                   19.0403(7)
_cell_length_c                   6.8527(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2484.33(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14246
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.7176
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.371
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1618
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.478
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0707P)^2^+10.5594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                1373
_reflns_number_total             1618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071662ssi20070519_051903.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4109632