Homochiral Metal‒Organic Frameworks with Enantiopure Proline Units for the Catalytic Synthesis of β-Lactams
Xu, Zhong-Xuan; Tan, Yan-Xi; Fu, Hong-Ru; Liu, Juan; Zhang, Jian; Inorganic Chemistry  (2014) 141031102220000–; doi:10.1021/ic501849g

data_4341421
_publ_section_title
;
 Homochiral Metal--Organic Frameworks with Enantiopure Proline Units for
 the Catalytic Synthesis of \b-Lactams
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141031102220000
_journal_paper_doi               10.1021/ic501849g
_journal_year                    2014
_chemical_absolute_configuration s
_chemical_formula_sum            'C35 H35 Cu4 N2.5 O22.5'
_chemical_formula_weight         1104.8
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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            8
_cell_length_a                   12.47360(10)
_cell_length_b                   12.47360(10)
_cell_length_c                   70.2884(8)
_cell_measurement_reflns_used    11825
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.4432
_cell_measurement_theta_min      3.1411
_cell_volume                     10936.22(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  none
_diffrn_measurement_method       none
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            22338
_diffrn_reflns_theta_full        74.61
_diffrn_reflns_theta_max         74.61
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.372
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         10787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0848
_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^)+(0.2300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2519
_reflns_number_gt                10032
_reflns_number_total             10787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501849g_si_002.cif
_cod_data_source_block           L-2
_cod_original_sg_symbol_Hall     P4abw2nw
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_database_code               4341421