A nanoporous metal-organic framework with accessible Cu2+ sites for catalytic Henry reaction
Lian-Xu Shi; Chuan-De Wu; Chem.Commun. 47 (2011) 2928–; doi:10.1039/c0cc05074a

data_7106052
_publ_section_title
;
 A nanoporous metal-organic framework with accessible Cu2+ sites for
 catalytic Henry reaction
;
_journal_name_full               Chem.Commun.
_journal_page_first              2928
_journal_paper_doi               10.1039/c0cc05074a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C44 H34 Cu3 N4 O14'
_chemical_formula_weight         1033.37
_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                100.072(9)
_cell_angle_beta                 93.060(7)
_cell_angle_gamma                106.834(8)
_cell_formula_units_Z            2
_cell_length_a                   9.9506(7)
_cell_length_b                   15.6823(18)
_cell_length_c                   21.500(2)
_cell_measurement_reflns_used    14772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.06
_cell_measurement_theta_min      4.72
_cell_volume                     3142.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14772
_diffrn_reflns_theta_full        60.06
_diffrn_reflns_theta_max         60.06
_diffrn_reflns_theta_min         4.72
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.1221
_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^)+(0.0826P)^2^+6.5660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2661
_refine_ls_wR_factor_ref         0.2836
_reflns_number_gt                4375
_reflns_number_total             8960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC05074A.TXT
_cod_data_source_block           New2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106052