A Sulfur-Terminal Zn(II) Complex and Its Two-Photon Microscopy Biological Imaging Application
Yuanhao Gao; Jieying Wu; Yiming Li; Pingping Sun; Hongping Zhou; Jiaxiang Yang; Shengyi Zhang; Baokang Jin; Yupeng Tian; Journal of the American Chemical Society 131 (2009) 5208–5213; doi:10.1021/ja808606d

data_4104161
_publ_section_title
;
 A Sulfur-Terminal Zn(II) Complex and Its Two-Photon Microscopy Biological
 Imaging Application
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5208
_journal_page_last               5213
_journal_paper_doi               10.1021/ja808606d
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C41 H36 N4 S2 Zn'
_chemical_formula_weight         714.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.646(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   36.104(5)
_cell_length_b                   11.621(5)
_cell_length_c                   16.841(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7003(4)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WINGX (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare,1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29868
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.8723
_exptl_absorpt_correction_T_min  0.7373
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.433
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         8118
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.437
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.002
_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^+0.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                5138
_reflns_number_total             8118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808606d_si_002.cif
_cod_data_source_block           070515a_0m
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C41 H36 N4 S2 Zn '
_cod_database_code               4104161