Manganese(II)-Containing MRI Contrast Agent Employing a Neutral and Non-Macrocyclic Ligand
Qiao Zhang; John D. Gorden; Ronald J. Beyers; Christian R. Goldsmith; Inorganic Chemistry 50 (2011) 9365–9373; doi:10.1021/ic2009495

data_4326320
_publ_section_title
;
 Manganese(II)-Containing MRI Contrast Agent Employing a Neutral and
 Non-Macrocyclic Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9365
_journal_page_last               9373
_journal_paper_doi               10.1021/ic2009495
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
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_cell_measurement_temperature    198(2)
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_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      198(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '0.3 wide w/ exposures'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_theta_max         28.35
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.707
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_exptl_crystal_description       fragment
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(18)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0494
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_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2009495_si_001_2.cif
_cod_data_source_block           Fedebpn
_cod_original_cell_volume        6330.1(18)
_cod_database_code               4326320