Enhanced Ion Anisotropy by Nonconventional Coordination Geometry: Single-Chain Magnet Behavior for a [{FeIIL}2{NbIV(CN)8}] Helical Chain Compound Designed with Heptacoordinate FeII
Thengarai S. Venkatakrishnan; Shaon Sahoo; Nicolas Bréfuel; Carine Duhayon; Carley Paulsen; Anne-Laure Barra; S. Ramasesha; Jean-Pascal Sutter; Journal of the American Chemical Society 132 (2010) 6047–6056; doi:10.1021/ja9089389

data_4102376
_publ_contact_author_address
;Laboratoire de Chimie de Coordination du CNRS
205 route de Narbonne
F-31077 Toulouse (France)
;
_publ_contact_author_email       sutter@lcc-toulouse.fr
_publ_contact_author_fax         'int-33 561 55 30 03'
_publ_contact_author_name        'sutter Jean-Pascal'
_publ_contact_author_phone       'int-33 561 33 31 57'
_publ_section_title
;
 Enhanced Ion Anisotropy by Nonconventional Coordination Geometry:
 Single-Chain Magnet Behavior for a [{FeIIL}2{NbIV(CN)8}] Helical Chain
 Compound Designed with Heptacoordinate FeII
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6047
_journal_page_last               6056
_journal_paper_doi               10.1021/ja9089389
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C15 H27 Fe N5 O2, 4(H2 O), 2(Cl)'
_chemical_formula_sum            'C15 H35 Cl2 Fe N5 O6'
_chemical_formula_weight         508.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 95.801(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.9625(5)
_cell_length_b                   8.5221(4)
_cell_length_c                   24.6537(9)
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.91
_cell_volume                     2291.44(17)
_computing_cell_refinement       'Crysalis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'Crysalis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'WinGX publication Routines'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92, (Altomare et.al., 1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19793
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.8262
_exptl_absorpt_correction_T_min  0.6011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular Prismatic'
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.1547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                5289
_reflns_number_total             6146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9089389_si_002.cif
_cod_data_source_block           FeL1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4102376