Chiral metal-organic frameworks with tunable open channels as single-site asymmetric cyclopropanation catalysts
Joseph M. Falkowski; Sophie Liu; Cheng Wang; Wenbin Lin; Chem.Commun. 48 (2012) 6508–; doi:10.1039/c2cc32232c

data_7107883
_publ_section_title
;
 Chiral metal-organic frameworks with tunable open channels as single-site
 asymmetric cyclopropanation catalysts
;
_journal_name_full               Chem.Commun.
_journal_page_first              6508
_journal_paper_doi               10.1039/c2cc32232c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C264 N24 O38 Ru6 Zn8'
_chemical_formula_weight         5244.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   35.1400(19)
_cell_length_b                   35.1400(19)
_cell_length_c                   92.240(8)
_cell_measurement_temperature    293(2)
_cell_volume                     98640(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_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  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            21982
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.92
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.5630
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    0.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             15360
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.724
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     394
_refine_ls_restrained_S_all      1.761
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.1326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3182
_refine_ls_wR_factor_ref         0.3482
_reflns_number_gt                2206
_reflns_number_total             4551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32232c.txt
_cod_data_source_block           r32
_cod_original_sg_symbol_H-M      R32
_cod_database_code               7107883