Zn2+Responsive Bimodal Magnetic Resonance Imaging and Fluorescent Imaging Probe Based on a Gadolinium(III) Complex
Jian Luo; Wei-Sheng Li; Peng Xu; Li-Yi Zhang; Zhong-Ning Chen; Inorganic Chemistry 51 (2012) 9508–9516; doi:10.1021/ic301308z

data_4330269
_publ_section_title
;
 Zn2+Responsive Bimodal Magnetic Resonance Imaging and Fluorescent Imaging
 Probe Based on a Gadolinium(III) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9508
_journal_page_last               9516
_journal_paper_doi               10.1021/ic301308z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C31 H50 Gd N7 O17 S Zn'
_chemical_formula_weight         1047.46
_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                70.941(6)
_cell_angle_beta                 76.769(6)
_cell_angle_gamma                64.777(5)
_cell_formula_units_Z            2
_cell_length_a                   11.156(0)
_cell_length_b                   12.17940(10)
_cell_length_c                   17.03590(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1968.31(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17503
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.415
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0419P)^2^+2.3429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                7801
_reflns_number_total             8546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301308z_si_002.cif
_cod_data_source_block           GdLZn
_cod_original_cell_volume        1968.32(8)
_cod_database_code               4330269