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_4104162
_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'
_chemical_formula_weight         584.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 106.552(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.119(5)
_cell_length_b                   22.715(8)
_cell_length_c                   11.114(4)
_cell_measurement_reflns_used    1955
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.675
_cell_measurement_theta_min      2.306
_cell_volume                     3175(2)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.1700
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15582
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_correction_T_min  0.9662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0040(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0666
_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^)+(0.0980P)^2^+0.1993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.2755
_reflns_number_gt                2498
_reflns_number_total             5498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808606d_si_003.cif
_cod_data_source_block           061001h
_cod_original_cell_volume        3174.6(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4104162