A chiral metal-organic framework for tandem asymmetric catalysis
Feijie Song; Cheng Wang; Wenbin Lin; Chem.Commun. 47 (2011) 8256–; doi:10.1039/c1cc12701b

data_7106687
_publ_section_title
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 A chiral metal-organic framework for tandem asymmetric catalysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              8256
_journal_paper_doi               10.1039/c1cc12701b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C552 Cl12 Mn12 N24 O76 Zn16'
_chemical_formula_weight         10312.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :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            3
_cell_length_a                   77.9421(3)
_cell_length_b                   77.9421(3)
_cell_length_c                   47.734(2)
_cell_measurement_temperature    293(2)
_cell_volume                     251132(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.1378
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            70530
_diffrn_reflns_theta_full        33.41
_diffrn_reflns_theta_max         33.41
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7799
_exptl_absorpt_correction_T_min  0.7799
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             15216
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.295(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         36814
_refine_ls_number_restraints     829
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2656
_refine_ls_wR_factor_ref         0.2943
_reflns_number_gt                18875
_reflns_number_total             36814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12701b.txt
_cod_data_source_block           cmof1
_cod_original_cell_volume        251133(11)
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7106687