A water-stable homochiral luminescent MOF constructed from an achiral acylamide-containing dicarboxylate ligand for enantioselective sensing of penicillamine.
Zhang, Qingfu; Lei, Mingyuan; Kong, Fang; Yang, Yan; Chemical communications (Cambridge, England) 54 (2018) 10901–10904; doi:10.1039/c8cc06274a

data_7122290
_publ_section_title
;
 A water-stable homochiral luminescent MOF constructed from an achiral
 acylamide-containing dicarboxylate ligand for enantioselective sensing of
 penicillamine.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10901
_journal_page_last               10904
_journal_paper_doi               10.1039/c8cc06274a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C40 H43 Cd N5 O12'
_chemical_formula_weight         898.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-02-01 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8223(11)
_cell_length_b                   25.3271(17)
_cell_length_c                   11.6674(9)
_cell_measurement_reflns_used    3853
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.60
_cell_measurement_theta_min      2.37
_cell_volume                     4084.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25755
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.493
_diffrn_reflns_theta_min         2.284
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_correction_T_min  0.8312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
; 
 Flack x determined using 1793 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         9943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0503P)^2^+1.0014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                5755
_reflns_number_total             9943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06274a2.cif
_cod_data_source_block           C:\Users\John\Desktop\AQF-31~2\170520B
_cod_depositor_comments          'Adding full bibliography for 7122290.cif.'
_cod_database_code               7122290
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              42431