Picolinate-containing macrocyclic mn(2+) complexes as potential MRI contrast agents.
Molnár, Enikő; Camus, Nathalie; Patinec, Véronique; Rolla, Gabriele A.; Botta, Mauro; Tircsó, Gyula; Kálmán, Ferenc K; Fodor, Tamás; Tripier, Raphaël; Platas-Iglesias, Carlos; Inorganic chemistry 53 (2014) 5136–5149; doi:10.1021/ic500231z

data_4338235
_publ_section_title
;
 Picolinate-containing macrocyclic mn(2+) complexes as potential MRI
 contrast agents.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5136
_journal_page_last               5149
_journal_paper_doi               10.1021/ic500231z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
        C26 H38 Mn2 N8 O4 2+, (Cl O4 1-)2, Cl 1-, 2(H2 O)
;
_chemical_formula_sum            'C26 H42 Cl2 Mn2 N8 O14'
_chemical_formula_weight         871.46
_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             2013-07-18T18:04:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.242(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7909(6)
_cell_length_b                   15.8672(8)
_cell_length_c                   16.9957(7)
_cell_measurement_reflns_used    6514
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      31.5921
_cell_measurement_theta_min      2.8443
_cell_volume                     3604.7(3)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        PARST (Nardelli, 1999)
        enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0120482866
_diffrn_orient_matrix_UB_12      -0.0100342628
_diffrn_orient_matrix_UB_13      0.0372048148
_diffrn_orient_matrix_UB_21      -0.0076146438
_diffrn_orient_matrix_UB_22      -0.0427434111
_diffrn_orient_matrix_UB_23      -0.0123682889
_diffrn_orient_matrix_UB_31      0.0511770907
_diffrn_orient_matrix_UB_32      -0.0087107571
_diffrn_orient_matrix_UB_33      0.0178454905
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27382
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.85
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment of planar crystal'
_exptl_crystal_F_000             1800
_exptl_crystal_recrystallization_method
;
from aqueous solution, by slow evaporation of water at room temperature 
;
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3943
_reflns_number_total             7359
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic500231z_si_002.cif
_cod_data_source_block           vp432-c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338235.cif.
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4338235