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_4330249
_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_compound_source        'synthesis as described'
_chemical_formula_moiety
'C30 H34 Mn N6 O, 2(C2 H3 N), 2(Cl O4), H2 O, 0.15(O)'
_chemical_formula_sum            'C34 H42 Cl2 Mn N8 O10.15'
_chemical_formula_weight         851.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_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             2011-09-15T16:50:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.077(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8799(16)
_cell_length_b                   19.833(3)
_cell_length_c                   15.6275(19)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     3981.9(9)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40149
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9836
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+2.1927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                7944
_reflns_number_total             9937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3012603_si_001_1.cif
_cod_data_source_block           MnHptp1
_cod_original_cell_volume        3981.8(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4330249