Aldehyde-functionalized metal-organic frameworks for selective sensing of homocysteine over Cys, GSH and other natural amino acids.
Wang, Jian; Liu, Yanhong; Jiang, Min; Li, Yang; Xia, Lingling; Wu, Pengyan; Chemical communications (Cambridge, England) 54 (2018) 1004–1007; doi:10.1039/c7cc08414e

data_7121088
_publ_section_title
;
 Aldehyde-functionalized metal-organic frameworks for selective sensing of
 homocysteine over Cys, GSH and other natural amino acids.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1004
_journal_page_last               1007
_journal_paper_doi               10.1039/c7cc08414e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C68 H36 Cd3 N9 O18'
_chemical_formula_weight         1604.26
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-28 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.456(4)
_cell_length_b                   20.581(3)
_cell_length_c                   13.704(2)
_cell_measurement_reflns_used    3639
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      2.456
_cell_volume                     7179.7(19)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8193
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.8323
_exptl_absorpt_correction_T_min  0.8323
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.694
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8193
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.1099
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1828P)^2^+51.5640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2973
_refine_ls_wR_factor_ref         0.3314
_reflns_number_gt                5649
_reflns_number_total             8193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc08414e2.cif
_cod_data_source_block           ydkr_sq_d
_cod_depositor_comments          'Adding full bibliography for 7121088.cif.'
_cod_database_code               7121088