Bis[bis(diethylenetriamine)zinc(II)] hexacyanoferrate tetrahydrate
Razak, Ibrahim Abdul; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Tong, Ye-Xiang; Lu, Zhong-Lin; Kang, Bei-Sheng; Acta Crystallographica Section C 56 (2000) 291–292; doi:10.1107/S0108270199015176

data_2010769
_publ_section_title
;
 Bis[bis(diethylenetriamine)zinc(II)] hexacyanoferrate tetrahydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              291
_journal_page_last               292
_journal_paper_doi               10.1107/S0108270199015176
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zn (C4 H13 N3 )2 ]2 [Fe(CN)6 ],4H2 O'
_chemical_formula_moiety         '2C8 H26 N6 Zn 2+ ,C6 Fe N6 4- ,4H2 O'
_chemical_formula_sum            'C22 H60 Fe N18 O4 Zn2'
_chemical_formula_weight         827.47
_chemical_name_systematic
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Bis[bis(diethylenetriamine)Zinc(II)] ferrocyanide tetrahydrate
[Zn(dien)~2~]~2~Fe(CN)~6~. 4H~2~O,
(dien = diethylenetriamine, NH~2~CH=CHNHCH=CHNH~2~)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.7260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2597(2)
_cell_length_b                   14.5473(3)
_cell_length_c                   13.9263(2)
_cell_measurement_reflns_used    5929
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.93
_cell_volume                     1875.77(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17004
_diffrn_reflns_theta_max         33.11
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  .749
_exptl_absorpt_correction_T_min  .495
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .18
_refine_diff_density_max         .27
_refine_diff_density_min         -.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6906
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .00
_refine_ls_shift/su_mean         .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.3241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .069
_reflns_number_gt                5745
_reflns_number_total             6906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1341.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010769
_cod_database_fobs_code          2010769