Investigation on NMR Relaxivity of Nano-Sized Cyano-Bridged Coordination Polymers
Marine Perrier; Samir Kenouche; Jêrôme Long; Kalaivani Thangavel; Joulia Larionova; Christophe Goze-Bac; Alessandro Lascialfari; Manuel Mariani; Nathalie Baril; Christian Guérin; Bruno Donnadieu; Alexander Trifonov; Yannick Guari; Inorganic Chemistry 52 (2013) 13402–13414; doi:10.1021/ic401710j

data_4336805
_publ_contact_author_address
; 
Institut Charles Gerhardt 
Montpellier, UMR 5253 CNRS-UM2-ENSCM-UM1, 
Chimie Mol\'eculaire et Organisation du Solide, 
Universit\'e Montpellier II, 
Place E. Bataillon, 
34095 Montpellier cedex 5, France
;
_publ_contact_author_name        'Joulia Larionova'
_publ_section_title
;
 Investigation on NMR Relaxivity of Nano-Sized Cyano-Bridged Coordination
 Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13402
_journal_page_last               13414
_journal_paper_doi               10.1021/ic401710j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C6 H8 Fe Gd N6 O4'
_chemical_formula_sum            'C6 H8 Fe Gd N6 O4'
_chemical_formula_weight         441.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'CrysAlisPro, Agilent Technologies, Vers 1.171.36.24'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4016(3)
_cell_length_b                   12.7813(14)
_cell_length_c                   13.5980(12)
_cell_measurement_reflns_used    3102
_cell_measurement_temperature    173.05(10)
_cell_measurement_theta_max      1.00000
_cell_measurement_theta_min      0.94131
_cell_volume                     1286.40(19)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Vers 1.171.36.24'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Vers 1.171.36.24'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Vers 1.171.36.24'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      173.05(10)
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'Profile data from \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4090
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    6.254
_exptl_absorpt_correction_T_max  0.6346
_exptl_absorpt_correction_T_min  0.2734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK scaling algorithm'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00087(11)
_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   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+2.4921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0367
_reflns_number_gt                1110
_reflns_number_total             1161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401710j_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4336805