Catalysis by metal‒organic frameworks: proline and gold functionalized MOFs for the aldol and three-component coupling reactions
Lili, Liu; Xin, Zhang; Shumin, Rang; Ying, Yang; Xiaoping, Dai; Jinsen, Gao; Chunming, Xu; Jing, He; RSC Adv. 4 (2014) 13093–; doi:10.1039/C4RA01269K

data_7235531
_publ_section_title
;
 Catalysis by metal--organic frameworks: proline and gold functionalized
 MOFs for the aldol and three-component coupling reactions
;
_journal_issue                   25
_journal_name_full               'RSC Adv.'
_journal_page_first              13093
_journal_paper_doi               10.1039/C4RA01269K
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C12 H11 N O9 Zn2'
_chemical_formula_weight         443.96
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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            4
_cell_length_a                   10.3349(4)
_cell_length_b                   11.8962(4)
_cell_length_c                   20.2894(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2494.50(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18531
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.953
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         6207
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          7.077
_refine_ls_shift/su_mean         0.198
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1279P)^2^+0.1367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                5062
_reflns_number_total             6207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra01269k2.cif
_cod_data_source_block           y
_cod_database_code               7235531