Synthesis, Crystal Structures, Photophysical Properties, and Bioimaging of Living Cells of Bis-β-Diketonate Phenothiazine Ligands and Its Cyclic Dinuclear Complexes
Dongmei Li; Xiaohe Tian; Guiju Hu; Qiong Zhang; Peng Wang; Pingping Sun; Hongping Zhou; Xiangming Meng; Jiaxiang Yang; Jieying Wu; Baokang Jin; Shengyi Zhang; Xutang Tao; Yupeng Tian; Inorganic Chemistry 50 (2011) 7997–8006; doi:10.1021/ic200150h

data_4325990
_publ_section_title
;
 Synthesis, Crystal Structures, Photophysical Properties, and Bioimaging
 of Living Cells of Bis-\b-Diketonate Phenothiazine Ligands and Its Cyclic
 Dinuclear Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7997
_journal_page_last               8006
_journal_paper_doi               10.1021/ic200150h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C64 H46 Cd2 F12 N6 O8 S2'
_chemical_formula_weight         1543.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.476(5)
_cell_angle_beta                 99.680(5)
_cell_angle_gamma                113.835(5)
_cell_formula_units_Z            1
_cell_length_a                   8.896(5)
_cell_length_b                   10.216(5)
_cell_length_c                   18.837(5)
_cell_measurement_reflns_used    1967
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.97
_cell_measurement_theta_min      2.21
_cell_volume                     1531.9(12)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17923
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.9189
_exptl_absorpt_correction_T_min  0.7823
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5367
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                3846
_reflns_number_total             5367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200150h_si_005.cif
_cod_data_source_block           zq
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4325990