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_7717053
_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         'C32 H26 B Br1.54 Cl0.46 Cu N4 O2, C H Cl3, Br'
_chemical_formula_sum            'C33 H27 B Br2.54 Cl3.46 Cu N4 O2'
_chemical_formula_weight         911.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.6130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4148(2)
_cell_length_b                   13.5810(3)
_cell_length_c                   25.1875(5)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.67
_cell_measurement_theta_min      3.56
_cell_volume                     3512.58(12)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6649
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.905
_diffrn_reflns_theta_min         3.559
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    6.987
_exptl_absorpt_correction_T_max  0.753521
_exptl_absorpt_correction_T_min  0.472400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' SADABS-2012/1, Sheldrick'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1803
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.166
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.127
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6649
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0984P)^2^+2.2170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5876
_reflns_number_total             6649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02108h2.cif
_cod_data_source_block           cu_147DGA18_0m_5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717053--7717054.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717053
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.390
_shelx_estimated_absorpt_t_max   0.471
_shelx_res_checksum              5645
_shelx_hkl_checksum              87850