Revelation of the chiral recognition of alanine and leucine in an l-phenylalanine-based metal-organic framework.
Ma, Xue; Zhang, Yanhao; Gao, Yu; Li, Xinglin; Wang, Cuijie; Yuan, Hang; Yu, Ajuan; Zhang, Shusheng; Cui, Yuanyuan; Chemical communications (Cambridge, England) 56 (2020) 1034–1037; doi:10.1039/c9cc05912a

data_7125864
_publ_section_title
;
 Revelation of the chiral recognition of alanine and leucine in an
 l-phenylalanine-based metal-organic framework.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1034
_journal_page_last               1037
_journal_paper_doi               10.1039/c9cc05912a
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C42 H38 N6 O4 Zn2'
_chemical_formula_weight         821.52
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-12 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.109(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4932(17)
_cell_length_b                   25.8736(11)
_cell_length_c                   9.6520(4)
_cell_measurement_reflns_used    6705
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0410
_cell_measurement_theta_min      3.1390
_cell_volume                     5053.3(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'RIGKUA SUPERNOVA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28483
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.774
_diffrn_reflns_theta_min         2.013
_exptl_absorpt_coefficient_mu    0.987
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         12354
_refine_ls_number_restraints     829
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1808
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.802
_reflns_number_gt                7732
_reflns_number_total             12354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc05912a2.cif
_cod_data_source_block           20180205e2-1_c_sq
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7125864
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.908
_shelx_res_checksum              82543
_shelx_fab_checksum              4275