Hexaaqua-1κ^3^<i>O</i>,3κ^3^<i>O</i>-tri-μ-cyano-1:2κ^2^<i>N</i>:<i>C</i>;2:3κ^2^<i>C</i>:<i>N</i>;3:4κ^2^<i>N</i>:<i>C</i>-nonacyano-2κ^4^<i>C</i>,4κ^5^<i>C</i>-pentakis(<i>N</i>,<i>N</i>-dimethylacetamide)-1κ^3^<i>O</i>,3κ^2^<i>O</i>-diiron(III)diytterbium(III) dihydrate
Svendsen, Helle; Overgaard, Jacob; Chevalier, Marie A.; Iversen, Bo B.; Acta Crystallographica Section E 62 (2006) m793–m795; doi:10.1107/S160053680600883X

data_2208691
_publ_section_title
;Hexaaqua-1\k^3^<i>O</i>,3\k^3^<i>O</i>-tri-\m-cyano-1:2\k^2^<i>N</i>:<i>C</i>;2:3\k^2^<i>C</i>:<i>N</i>;3:4\k^2^<i>N</i>:<i>C</i>-nonacyano-2\k^4^<i>C</i>,4\k^5^<i>C</i>-pentakis(<i>N</i>,<i>N</i>-dimethylacetamide)-1\k^3^<i>O</i>,3\k^2^<i>O</i>-diiron(III)diytterbium(III)
 dihydrate
;
_journal_coeditor_code           OM2005
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m793
_journal_page_last               m795
_journal_paper_doi               10.1107/S160053680600883X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Fe2 Yb2 (C N)12 (C4 H9 N O)5 (H2 O)6] , 2H2 O'
_chemical_formula_moiety         'C32 H57 Fe2 N17 O11 Yb2 , 2H2 O'
_chemical_formula_sum            'C32 H61 Fe2 N17 O13 Yb2'
_chemical_formula_weight         1349.76
_chemical_name_systematic
;
Hexaaqua-1\k^3^O,3\k^3^O-tri-\m-cyano-1:2\k^2^N:C;2:3\k^2^C:N;3:4\k^2^N:C-
nonacyano-2\k^4^C,4\k^5^C-pentakis(N,N-dimethylacetamide)-1\k^3^O,3\k^2^O-
diiron(III)diytterbium(III) dihydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2387(9)
_cell_length_b                   14.4943(6)
_cell_length_c                   14.2058(5)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      85.397
_cell_measurement_theta_min      5.736
_cell_volume                     5196.7(3)
_computing_cell_refinement       SAINT-Plus
_computing_data_collection
'Please provide missing details and reference'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'XSHELL (Bruker, 2000)'
_computing_publication_material
'enCIFer (Version 1.1; Allen <i>et al.</i>,  2004) and  WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 APEXII'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            271064
_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        43.31
_diffrn_reflns_theta_max         43.31
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.183
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.364
_refine_diff_density_min         -1.507
_refine_ls_abs_structure_details 'Flack (1983), with 17930 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.007(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         37796
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0221P)^2^+1.3004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                32727
_reflns_number_total             37796
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2005.cif
_cod_data_source_block           I
_cod_database_code               2208691