A Magnetic Resonance Imaging Contrast Agent Capable of Detecting Hydrogen Peroxide
Meng Yu; Ronald J. Beyers; John D. Gorden; Justin N. Cross; Christian R. Goldsmith; Inorganic Chemistry 51 (2012) 9153–9155; doi:10.1021/ic3012603

data_4330250
_publ_section_title
;
 A Magnetic Resonance Imaging Contrast Agent Capable of Detecting Hydrogen
 Peroxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9153
_journal_page_last               9155
_journal_paper_doi               10.1021/ic3012603
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C60 H65 Mn2 N12 O2, 3(Cl O4), C2 H3 N'
_chemical_formula_sum            'C62 H68 Cl3 Mn2 N13 O14'
_chemical_formula_weight         1435.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-05-16T11:11:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.436(3)
_cell_angle_beta                 95.795(3)
_cell_angle_gamma                108.249(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5037(5)
_cell_length_b                   14.5093(6)
_cell_length_c                   22.4086(10)
_cell_measurement_reflns_used    4000
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.55
_cell_volume                     3374.2(3)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47287
_diffrn_reflns_theta_full        27.6
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.9
_exptl_absorpt_correction_T_min  0.9
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0047(7)
_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   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         15469
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1152P)^2^+6.9716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                9319
_reflns_number_total             15469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3012603_si_001_2.cif
_cod_data_source_block           Mn2Hptp12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4330250