Selective Catecholamine Detection in Living Cells by a Copper-based Oxidative Reactivity
Tong, Ka Yan; Zhao, Jia; Tse, Chun-Wai; Wan, Pui-Ki; Rong, Jianhui; Au-Yeung, Ho Yu; Chemical Science  (2019) –; doi:10.1039/C9SC03338F

data_1552227
_publ_section_title
;
 Selective Catecholamine Detection in Living Cells by a Copper-based
 Oxidative Reactivity
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC03338F
_journal_year                    2019
_chemical_formula_moiety         '2(C26 H27 Cl Cu N3 O3 S), Cl4 Cu, 2(C H4 O)'
_chemical_formula_sum            'C54 H62 Cl6 Cu3 N6 O8 S2'
_chemical_formula_weight         1390.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-05 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                88.34(3)
_cell_angle_beta                 84.94(3)
_cell_angle_gamma                87.51(3)
_cell_formula_units_Z            2
_cell_length_a                   13.36(3)
_cell_length_b                   13.86(3)
_cell_length_c                   15.84(3)
_cell_measurement_reflns_used    201
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0071
_cell_measurement_theta_min      2.4204
_cell_volume                     2918(11)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'XP, VERSION 5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_unetI/netI     0.1886
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24596
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.208
_diffrn_reflns_theta_max         25.208
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       rod
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.484
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         10207
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1890
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0088P)^2^+24.4884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5762
_reflns_number_total             10207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc03338f2.cif
_cod_data_source_block           mo_CHEM0570
_cod_original_cell_volume        2917(10)
_cod_database_code               1552227
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.856
_shelx_estimated_absorpt_t_max   0.954
_shelx_res_checksum              33170