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_7106051
_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            'C43 H61 Cu3 N5 O27'
_chemical_formula_weight         1270.59
_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                98.333(5)
_cell_angle_beta                 93.782(5)
_cell_angle_gamma                107.759(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0358(6)
_cell_length_b                   15.9728(9)
_cell_length_c                   21.5590(12)
_cell_measurement_reflns_used    23907
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.22
_cell_measurement_theta_min      2.95
_cell_volume                     3234.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23907
_diffrn_reflns_theta_full        67.22
_diffrn_reflns_theta_max         67.22
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         11309
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0389P)^2^+2.3530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                5859
_reflns_number_total             11309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC05074A.TXT
_cod_data_source_block           New1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106051