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_4514311
_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         'C18 H14 Mn2 N2 O14, H2 O'
_chemical_formula_sum            'C18 H16 Mn2 N2 O15'
_chemical_formula_weight         610.21
_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
_audit_update_record
;
2013-12-05 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.904(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5910(5)
_cell_length_b                   17.6666(12)
_cell_length_c                   15.5193(11)
_cell_measurement_reflns_used    4700
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.86
_cell_volume                     2056.2(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20974
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_T_max  0.7783
_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0391P)^2^+2.6828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                3723
_reflns_number_total             4700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b09608_si_002.cif
_cod_data_source_block           Mn
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4514311