Irreversible solvent-driven conversion in cyanometalate {Fe2Ni}n (n = 2, 3) single-molecule magnets
Yuan-Zhu Zhang; Uma P. Mallik; Rodolphe Clerac; Nigam P. Rath; Stephen M. Holmes; Chem.Commun. 47 (2011) 7194–; doi:10.1039/c1cc10679a

data_7106541
_publ_section_title
;
 Irreversible solvent-driven conversion in cyanometalate {Fe2Ni}n (n = 2,
 3) single-molecule magnets
;
_journal_name_full               Chem.Commun.
_journal_page_first              7194
_journal_paper_doi               10.1039/c1cc10679a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C71.75 H117.5 B3 Fe3 N27 Ni1.5 O8.75'
_chemical_formula_weight         1786.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.747(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.4570(16)
_cell_length_b                   17.2751(10)
_cell_length_c                   39.602(2)
_cell_measurement_temperature    100(2)
_cell_volume                     18689.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            163831
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.8972
_exptl_absorpt_correction_T_min  0.7314
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7536
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1086
_refine_ls_number_reflns         19201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          12.418
_refine_ls_shift/su_mean         0.125
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+161.4222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                14776
_reflns_number_total             19201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10679a.txt
_cod_data_source_block           h12709
_cod_original_cell_volume        18689.7(19)
_cod_original_formula_sum        'C71.75 H117.50 B3 Fe3 N27 Ni1.50 O8.75'
_cod_database_code               7106541