A photo-induced excited state structure of a hetero-bimetallic ionic pair complex, Nd(DMA)4(H2O)4Fe(CN)6·3H2O, analyzed by single crystal X-ray diffraction
Helle; Svendsen,; Overgaard,; Chen; and; Iversen; Chem.Commun. 47 (2011) 9486–; doi:10.1039/c1cc12626a

data_7106759
_publ_section_title
;
 A photo-induced excited state structure of a hetero-bimetallic ionic pair
 complex, Nd(DMA)4(H2O)4Fe(CN)6&#x00B7;3H2O, analyzed by single crystal
 X-ray diffraction
;
_journal_name_full               Chem.Commun.
_journal_page_first              9486
_journal_paper_doi               10.1039/c1cc12626a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'Fe C6 N6, Nd C16 H50 N4 O11'
_chemical_formula_sum            'C22 H50 Fe N10 Nd O11'
_chemical_formula_weight         830.81
_chemical_name_common            'NdFeDMA Ground State'
_chemical_name_systematic
;
NdFeDMA Ground State
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.295(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3639(13)
_cell_length_b                   14.0753(13)
_cell_length_c                   17.8029(14)
_cell_measurement_reflns_used    5320
_cell_measurement_temperature    15(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      4.50
_cell_volume                     3598.4(5)
_computing_cell_refinement       'SAINT+ (Bruker-AXS. Madison WI)'
_computing_data_collection       'ApexII (Bruker-AXS, Madison WI'
_computing_data_reduction
'SADABS (Sheldrick, 1997), SORTAV (Blessing, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      15(2)
_diffrn_detector_area_resol_mean 12.00
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       \f-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'synchrotron radiation'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            106328
_diffrn_reflns_theta_full        17.50
_diffrn_reflns_theta_max         21.21
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         17246
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0329P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                13054
_reflns_number_total             17246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12626a.txt
_cod_data_source_block           shelxl2
_cod_database_code               7106759