Tetrakis(μ~2~-cyanido-κ^2^<i>C</i>:<i>N</i>)dicyanidotetrakis[tris(2-aminoethyl)amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']tetracopper(II)iron(II) bis[pentacyanidonitrosoferrate(II)] hexahydrate
Kozachuk, Olesia V.; Rusanova, Julia A.; Nesterova, Oksana V.; Zubatyuk, Roman; Shishkin, Oleg V.; Acta Crystallographica Section E 68 (2012) m1266–m1267; doi:10.1107/S1600536812038251

data_2236311
_publ_section_title
;
 Tetrakis(\m~2~-cyanido-\k^2^<i>C</i>:<i>N</i>)dicyanidotetrakis[tris(2-aminoethyl)amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']tetracopper(II)iron(II)
 bis[pentacyanidonitrosoferrate(II)] hexahydrate
;
_journal_coeditor_code           HG5241
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1266
_journal_page_last               m1267
_journal_paper_doi               10.1107/S1600536812038251
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu4 Fe (C N)6 (C6 H18 N4)4] [Fe (C N)5 (N O)]2 , 6H2 O'
_chemical_formula_moiety
'C30 H72 Cu4 Fe N22 4+, 2(C5 Fe N6 O 2-) , 6(H2 O)'
_chemical_formula_sum            'C40 H84 Cu4 Fe3 N34 O8'
_chemical_formula_weight         1591.16
_chemical_name_systematic
;
Tetrakis(\m~2~-cyanido-\k^2^<i>C</i>:<i>N</i>)dicyanidotetrakis[tris(2-
aminoethyl)amine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']tetracopper(II)iron(II)
bis[pentacyanidonitrosoferrate(II)] hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                114.879(3)
_cell_angle_beta                 94.021(2)
_cell_angle_gamma                98.909(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9270(2)
_cell_length_b                   14.9656(4)
_cell_length_c                   17.5565(4)
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2727
_cell_measurement_theta_min      2.9256
_cell_volume                     1845.30(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32856
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.34
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.77
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2011), based on expressions derived by Clark &
Reid
(1995)]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.2434
_exptl_crystal_size_mid          0.1656
_exptl_crystal_size_min          0.0606
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.679
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         9691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.5531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                6403
_reflns_number_total             9691
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5241.cif
_cod_data_source_block           I
_cod_original_cell_volume        1845.30(8)
_cod_database_code               2236311
_cod_database_fobs_code          2236311