Zwitterionic Manganese and Gadolinium Metal-Organic Frameworks as Efficient Contrast Agents for in Vivo Magnetic Resonance Imaging.
Qin, Liang; Sun, Zi-Yan; Cheng, Kai; Liu, Shu-Wen; Pang, Jian-Xin; Xia, Li-Ming; Chen, Wen-Hua; Cheng, Zhen; Chen, Jin-Xiang; ACS applied materials & interfaces 9 (2017) 41378–41386; doi:10.1021/acsami.7b09608

data_4514312
_publ_section_title
;
 Zwitterionic Manganese and Gadolinium Metal-Organic Frameworks as
 Efficient Contrast Agents for in Vivo Magnetic Resonance Imaging.
;
_journal_issue                   47
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              41378
_journal_page_last               41386
_journal_paper_doi               10.1021/acsami.7b09608
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C9 H11 Gd N O9, N O3, 3(H2 O)'
_chemical_formula_sum            'C9 H17 Gd N2 O15'
_chemical_formula_weight         550.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.2020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1468(6)
_cell_length_b                   15.5239(9)
_cell_length_c                   10.5159(6)
_cell_measurement_reflns_used    10257
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.7896
_cell_measurement_theta_min      0.5643
_cell_volume                     1619.02(16)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII'
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10257
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.185
_exptl_absorpt_correction_T_max  0.4735
_exptl_absorpt_correction_T_min  0.3477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.897
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+5.6225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                2687
_reflns_number_total             2918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b09608_si_002.cif
_cod_data_source_block           Gd
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4514312