Design and Assembly of a Chiral Composite Metal−Organic Framework for Efficient Asymmertric Sequential Transformation of Alkene to Amino Alcohol
Xia, Qingchun; Yuan, Chen; Li, Yongxin; Cui, Yong; Chemical Communications  (2019) –; doi:10.1039/C9CC04131A

data_7123787
_publ_section_title
;
 Design and Assembly of a Chiral Composite Metal&#x2212;Organic Framework
 for Efficient Asymmertric Sequential Transformation of Alkene to Amino
 Alcohol
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04131A
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_sum            'C68 H70 Al Cd3 N7 O20'
_chemical_formula_weight         1669.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-21 deposited with the CCDC.    2019-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.229(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   59.112(15)
_cell_length_b                   9.934(3)
_cell_length_c                   18.475(5)
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    247(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.30
_cell_volume                     10417(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      247(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_av_unetI/netI     0.1425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52364
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_min         1.435
_exptl_absorpt_coefficient_mu    0.668
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.499
_refine_diff_density_min         -2.285
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1314
_refine_ls_number_reflns         23700
_refine_ls_number_restraints     3989
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0970P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                16439
_reflns_number_total             23700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04131a2.cif
_cod_data_source_block           a_sq
_cod_original_cell_volume        10416(5)
_cod_database_code               7123787
_shelx_shelxl_version_number     2018/3
_platon_squeeze_void_probe_radius 1.20
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              10367
_shelx_fab_checksum              57284