Analysis of the Photomagnetic Properties of Cyano-Bridged Heterobimetallic Complexes by X-Ray Diffraction
Helle Svendsen; Mads Ry Vogel Jørgensen; Jacob Overgaard; Yu-Sheng Chen; Guillaume Chastanet; Jean-François Létard; Kenichi Kato; Masaki Takata; Bo B. Iversen; Inorganic Chemistry 50 (2011) 10974–10984; doi:10.1021/ic2015258

data_4326686
_publ_section_title
;
 Analysis of the Photomagnetic Properties of Cyano-Bridged
 Heterobimetallic Complexes by X-Ray Diffraction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10974
_journal_page_last               10984
_journal_paper_doi               10.1021/ic2015258
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Fe C6 N6, Nd C12 H36 N4 O8'
_chemical_formula_sum            'C18 H36 Fe N10 Nd O8'
_chemical_formula_weight         720.66
_chemical_name_systematic
; 
 NdFeDMF Excited State (APS) 
;
_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                90.00
_cell_angle_beta                 96.7519(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3813(4)
_cell_length_b                   8.7866(2)
_cell_length_c                   19.4646(5)
_cell_measurement_temperature    15(2)
_cell_volume                     2952.07(12)
_computing_cell_refinement       'SAINT+ (Bruker-AXS. Madison WI)'
_computing_data_collection       'ApexII (Bruker-AXS, Madison WI'
_computing_data_reduction        'SADABS (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      15(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.686
_diffrn_measurement_method       \f-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'syncrhotron radiation'
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            55465
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         23.94
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.5062
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.813
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         16046
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.839
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                7969
_reflns_number_total             16046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2015258_si_001_02.cif
_cod_data_source_block           NdFeDMF_EXC
_cod_database_code               4326686