Magnetic anisotropy of two trinuclear and tetranuclear Cr(III)Ni(II) cyanide-bridged complexes with spin ground states S = 4 and 5.
Rebilly, Jean-Noël; Catala, Laure; Charron, Gaëlle; Rogez, Guillaume; Rivière, Eric; Guillot, Régis; Thuéry, Pierre; Barra, Anne-Laure; Mallah, Talal; Dalton transactions (Cambridge, England : 2003)  (2006) 2818–2828; doi:10.1039/b517417a

data_7007101
_publ_section_title
;
 Magnetic anisotropy of two trinuclear and tetranuclear Cr(III)Ni(II)
 cyanide-bridged complexes with spin ground states S = 4 and 5.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2818
_journal_page_last               2828
_journal_paper_doi               10.1039/b517417a
_journal_year                    2006
_chemical_formula_sum            'C44 H60 Cl2 Cr N11 Ni O8'
_chemical_formula_weight         1052.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.18(3)
_cell_angle_beta                 94.03(3)
_cell_angle_gamma                91.87(3)
_cell_formula_units_Z            2
_cell_length_a                   12.471(3)
_cell_length_b                   14.195(3)
_cell_length_c                   15.050(3)
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.43
_cell_volume                     2505.7(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(1)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22418
_diffrn_reflns_theta_full        26.89
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         2.09
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'X8 APEX II Bruker'
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+6.7927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                7503
_reflns_number_total             9652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517417a.txt
_cod_data_source_block           GuillotICMMO
_cod_original_cell_volume        2505.9(9)
_cod_original_formula_sum        'C44 H60 N11 O8 Cl2 Cr1 Ni1'
_cod_database_code               7007101