Optical sensing of L-dihydroxy-phenylalanine in water by a high-affinity molecular receptor involving cooperative binding of a metal coordination bond and boronate-diol.
Salomón-Flores, María K; Viviano-Posadas, Alejandro O; Valdes-García, Josue; López-Guerrero, Víctor; Martínez-Otero, Diego; Barroso-Flores, Joaquín; German-Acacio, Juan M; Bazany-Rodríguez, Iván J; Dorazco-González, Alejandro; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16541–16556; doi:10.1039/d4dt02108h

data_7717054
_publ_section_title
;
 Optical sensing of L-dihydroxy-phenylalanine in water by a high-affinity
 molecular receptor involving cooperative binding of a metal coordination
 bond and boronate-diol.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16541
_journal_page_last               16556
_journal_paper_doi               10.1039/d4dt02108h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C31 H23 Br2 Cu N4, Br, 3(H2 O)'
_chemical_formula_sum            'C31 H29 Br3 Cu N4 O3'
_chemical_formula_weight         808.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.1466(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1481(8)
_cell_length_b                   14.9862(7)
_cell_length_c                   12.3646(6)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.19
_cell_volume                     3036.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65302
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.445
_diffrn_reflns_theta_min         2.195
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1604
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.409
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6938
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0412P)^2^+6.1216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6172
_reflns_number_total             6938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02108h2.cif
_cod_data_source_block           014DGA24_CuIQBz_0m
_cod_depositor_comments
'Adding full bibliography for 7717053--7717054.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717054
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.370
_shelx_estimated_absorpt_t_max   0.719
_shelx_res_checksum              83139
_shelx_hkl_checksum              94807