Chiral Nanoporous Metal-Metallosalen Frameworks for Hydrolytic Kinetic Resolution of Epoxides
Chengfeng Zhu; Guozan Yuan; Xu Chen; Zhiwei Yang; Yong Cui; Journal of the American Chemical Society 134 (2012) 8058–8061; doi:10.1021/ja302340b

data_4117937
_publ_contact_author             'Yong Cui'
_publ_contact_author_email       yongcui@sjtu.edu.cn
_publ_contact_author_fax         +86-21-54741297
_publ_contact_author_phone       +86-21-54747687
_publ_section_title
;
 Chiral Nanoporous Metal-Metallosalen Frameworks for Hydrolytic Kinetic
 Resolution of Epoxides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8058
_journal_page_last               8061
_journal_paper_doi               10.1021/ja302340b
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C140 H176 Cd4 Co4 N12 O36'
_chemical_formula_weight         3288.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 102.623(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2697(9)
_cell_length_b                   40.363(3)
_cell_length_c                   30.931(2)
_cell_measurement_reflns_used    15110
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      55
_cell_measurement_theta_min      2.19
_cell_volume                     17385(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            27739
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    7.301
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       Block
_exptl_crystal_F_000             6752
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08?
_refine_diff_density_max         1.970
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.308(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1347
_refine_ls_number_reflns         15110
_refine_ls_number_restraints     819
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.1294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1426P)^2^+1208.3879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3254
_refine_ls_wR_factor_ref         0.3375
_reflns_number_gt                12870
_reflns_number_total             15110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302340b_si_002_2.cif
_cod_data_source_block           '[Cd4(CoL)4(DMF)4(OAc)4]_2'
_cod_original_cell_volume        17384(2)
_cod_database_code               4117937