Unusual Near Infrared (NIR) Fluorescent Palladium(II) Macrocyclic Complexes Containing M-C Bond with the Bioimaging Capability
Yao, Yuhang; Hou, Chun-Liang; Yang, Zi-Shu; Ran, Guangliu; Kang, Lei; Li, Cuicui; Zhang, Wenkai; Zhang, Jing; Zhang, Jun-Long; Chemical Science  (2019) –; doi:10.1039/C9SC04044G

data_1552321
_publ_section_title
;
 Unusual Near Infrared (NIR) Fluorescent Palladium(II) Macrocyclic
 Complexes Containing M-C Bond with the Bioimaging Capability
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC04044G
_journal_year                    2019
_chemical_formula_sum            'C32 H9 F10 N3 O2 Pd'
_chemical_formula_weight         763.82
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-25 deposited with the CCDC.    2019-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                100.088(3)
_cell_angle_beta                 97.914(3)
_cell_angle_gamma                90.165(3)
_cell_formula_units_Z            4
_cell_length_a                   10.6992(4)
_cell_length_b                   15.7524(6)
_cell_length_c                   16.7744(8)
_cell_measurement_reflns_used    14056
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.5860
_cell_measurement_theta_min      2.1520
_cell_volume                     2755.9(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.922
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.348
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         12641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0700P)^2^+7.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10157
_reflns_number_total             12641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc04044g2.cif
_cod_data_source_block           3_sq
_cod_database_code               1552321
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              98025
_shelx_fab_checksum              96594