Significant relaxivity gap between a low-spin and a high-spin iron(ii) complex of structural similarity: an attractive off–on system for the potential design of responsive MRI probes
Stavila, Vitalie; Allali, Mustapha; Canaple, Laurence; Stortz, Yvon; Franc, Cécile; Maurin, Philippe; Beuf, Olivier; Dufay, Olivier; Samarut, Jacques; Janier, Marc; Hasserodt, Jens; New Journal of Chemistry 32 (2008) 428–; doi:10.1039/b715254j

data_7051832
_publ_section_title
;
 Significant relaxivity gap between a low-spin and a high-spin iron(ii)
 complex of structural similarity: an attractive off--on system for the
 potential design of responsive MRI probes
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              428
_journal_paper_doi               10.1039/b715254j
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C18 H26 N5, H2 O, Cl'
_chemical_formula_sum            'C18 H28 Cl N5 O'
_chemical_formula_weight         365.91
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.4398(54)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.90480(70)
_cell_length_b                   10.05630(110)
_cell_length_c                   25.40560(250)
_cell_measurement_reflns_used    1493
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.998
_cell_volume                     2010.5(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.759
_diffrn_measured_fraction_theta_max 0.706
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4819
_diffrn_reflns_theta_full        25.264
_diffrn_reflns_theta_max         28.071
_diffrn_reflns_theta_min         1.610
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       240(60)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0655
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000253
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.03P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1380
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0789
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                1443
_reflns_number_total             3452
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0742
_oxford_refine_ls_scale          0.545(2)
_oxford_reflns_number_all        3438
_oxford_reflns_threshold_expression_ref I>1.0\s(I)
_cod_data_source_file            b715254j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2010.473(345)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C18 H28 Cl1 N5 O1'
_cod_database_code               7051832