Tetraaquatetrakis(dimethylacetamide-κ<i>O</i>)neodymium(III) hexacyanoferrate(III) trihydrate
Overgaard, Jacob; Svendsen, Helle; Chevalier, Marie A.; Iversen, Bo B.; Acta Crystallographica Section E 61 (2005) m268–m270; doi:10.1107/S1600536805000577

data_2205089
_publ_section_title
;
 Tetraaquatetrakis(dimethylacetamide-\k<i>O</i>)neodymium(III)
 hexacyanoferrate(III) trihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m268
_journal_page_last               m270
_journal_paper_doi               10.1107/S1600536805000577
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Nd (C4 H9 N O)4 (H2 O)4] [Fe (C N)6], 3H2 O'
_chemical_formula_moiety         'C16 H44 N4 Nd O8, C6 Fe N6, 3H2 O'
_chemical_formula_sum            'C22 H50 Fe N10 Nd O11'
_chemical_formula_weight         830.81
_chemical_name_systematic
;
Tetraaquatetra(dimethylacetamide-\kO)neodymium(III) hexacyanoferrate(III)
trihydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3741(4)
_cell_length_b                   14.1573(4)
_cell_length_c                   17.9269(5)
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      38.49
_cell_measurement_theta_min      2.69
_cell_volume                     3647.12(18)
_computing_cell_refinement       SAINT-Plus
_computing_data_reduction        'SAINT-Plus (Bruker--Nonius, 2004)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material
'enCIFer (Version 1.1; Allen et al., 2004) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker X8 APEX-II'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            78342
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        38.49
_diffrn_reflns_theta_max         38.49
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.278
_refine_diff_density_min         -0.981
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         20123
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0364P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                15868
_reflns_number_total             20123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6031.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205089