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_4325991
_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 F12 N6 Ni2 O8 S2'
_chemical_formula_weight         1436.61
_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                89.890(5)
_cell_angle_beta                 83.436(5)
_cell_angle_gamma                66.425(5)
_cell_formula_units_Z            1
_cell_length_a                   8.675(5)
_cell_length_b                   9.988(5)
_cell_length_c                   19.371(5)
_cell_measurement_reflns_used    2187
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.30
_cell_measurement_theta_min      2.51
_cell_volume                     1526.5(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      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0580
_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       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13156
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.8816
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         5979
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                3835
_reflns_number_total             5979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200150h_si_006.cif
_cod_data_source_block           zbc070903
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4325991