Switching off the single-molecule magnet properties of the [CoII(Me6tren)(OH2)]2+module by complexation with trans-[RuIII(salen)(CN)2]−
Piñero Cruz, Dalice M.; Woodruff, Daniel N.; Jeon, Ie-Rang; Bhowmick, Indrani; Secu, Mihail; Hillard, Elizabeth A.; Dechambenoit, Pierre; Clérac, Rodolphe; New Journal of Chemistry 38 (2014) 3443–; doi:10.1039/C4NJ00452C

data_7054363
_publ_section_title
;
 Switching off the single-molecule magnet properties of the
 [CoII(Me6tren)(OH2)]2+module by complexation with
 trans-[RuIII(salen)(CN)2]&#x2212;
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3443
_journal_paper_doi               10.1039/C4NJ00452C
_journal_volume                  38
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C12 H32 Co N4 O, 2(N O3)'
_chemical_formula_sum            'C12 H32 Co N6 O7'
_chemical_formula_weight         431.37
_chemical_name_common            compound_1
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-10-12T16:15:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 117.337(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.131(3)
_cell_length_b                   12.369(4)
_cell_length_c                   9.870(4)
_cell_measurement_reflns_used    6085
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.921
_cell_measurement_theta_min      0.896
_cell_volume                     990.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WINGX (Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28947
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.060(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5808
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.4588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                4808
_reflns_number_total             5808
_reflns_threshold_expression     >2\s(I)
_cod_duplicate_entry             7054127
_cod_data_source_file            c4nj00452c2.cif
_cod_data_source_block           compound_1
_cod_original_cell_volume        990.3(6)
_cod_original_sg_symbol_Hall     P2yb
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7054363