Tetrakis(diethylenetriammonium) tris[hexacyanoferrate(II)] octahydrate
Li, Yu-Guang; Zhu, Hai-Liang; Tiekink, Edward R. T.; Acta Crystallographica Section E 62 (2006) m760–m762; doi:10.1107/S1600536806007525

data_2208720
_publ_section_title
;
 Tetrakis(diethylenetriammonium) tris[hexacyanoferrate(II)] octahydrate
;
_journal_coeditor_code           SJ2014
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m760
_journal_page_last               m762
_journal_paper_doi               10.1107/S1600536806007525
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C4 H16 N3)4 [Fe (C N)6]3, 8H2 O'
_chemical_formula_moiety         '4C4 H16 N3 3+, 3C6 Fe1 N6 4-, 8H2 O'
_chemical_formula_sum            'C34 H80 Fe3 N30 O8'
_chemical_formula_weight         1204.76
_chemical_name_systematic
;
Tetrakis(diethylenetriammonium) tris(hexacyanoferrate(II)) octahydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.158(2)
_cell_angle_beta                 102.418(2)
_cell_angle_gamma                90.951(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4971(16)
_cell_length_b                   9.6841(16)
_cell_length_c                   16.098(3)
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     1384.2(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12848
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4817
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.3465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                4504
_reflns_number_total             4817
_reflns_threshold_expression     I>\s(I)
_cod_data_source_file            sj2014.cif
_cod_data_source_block           I
_cod_database_code               2208720
_cod_database_fobs_code          2208720