Hydration-switchable charge transfer in the first bimetallic assembly based on the [Ni(cyclam)]^3+^ - magnetic CN-bridged chain {(H3O)[Ni^III^(cyclam)][Fe^II^(CN)6]^.^5H2O}n
Beata Nowicka; Mateusz Reczynski; Michal Rams; Wojciech Nitek; Jan Zukrowski; Czeslaw Kapusta; Barbara Sieklucka; Chem.Commun. 51 (2015) 11485–; doi:10.1039/C5cc02805A

data_7117414
_publ_section_title
;
 Hydration-switchable charge transfer in the first bimetallic assembly
 based on the [Ni(cyclam)]^3+^ - magnetic CN-bridged chain
 {(H3O)[Ni^III^(cyclam)][Fe^II^(CN)6]^.^5H2O}n
;
_journal_name_full               Chem.Commun.
_journal_page_first              11485
_journal_paper_doi               10.1039/C5cc02805A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C16 H37 Fe N10 Ni O6'
_chemical_formula_sum            'C16 H37 Fe N10 Ni O6'
_chemical_formula_weight         579.8
_chemical_name_systematic
'hydronium catena(bis(2-cyanido)-tetracyanido-(1,4,8,11-tetraazacyclotetradecane)-nickel(III)-iron(II)) pentahydrate'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-03-17T14:34:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-03-17 deposited with the CCDC.
2015-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.020(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8630(4)
_cell_length_b                   12.5020(4)
_cell_length_c                   10.0930(4)
_cell_measurement_reflns_used    2829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1278.92(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0239727
_diffrn_orient_matrix_UB_12      0.0604579
_diffrn_orient_matrix_UB_13      0.0968043
_diffrn_orient_matrix_UB_21      -0.12517
_diffrn_orient_matrix_UB_22      -0.0602596
_diffrn_orient_matrix_UB_23      -0.0917388
_diffrn_orient_matrix_UB_31      0.003284
_diffrn_orient_matrix_UB_32      -0.094036
_diffrn_orient_matrix_UB_33      0.0240376
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5355
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         3.259
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       needle
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0047(8)
_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   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.3742P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                1116
_reflns_number_total             1530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc02805a3.cif
_cod_data_source_block           bn_nicfeni
_cod_original_cell_volume        1278.92(8)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7117414
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.935
_shelxl_version_number           2012-9
_shelx_res_checksum              67537