One-dimensional structure of <i>catena</i>-poly[tetraethylammonium [tetracyanoiron(III)-μ-cyano-[bis(ethylenediamine)cadmium(II)]-μ-cyano] tetrahydrate]
Miroslava Maĺarová; Juraj Černák; Werner Massa; Acta Crystallographica Section C 62 (2006) m119–m121; doi:10.1107/S0108270106003453

data_2015234
_publ_section_title
;
 One-dimensional structure of <i>catena</i>-poly[tetraethylammonium
 [tetracyanoiron(III)-\m-cyano-[bis(ethylenediamine)cadmium(II)]-\m-cyano]
 tetrahydrate]
;
_journal_coeditor_code           FA3001
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m119
_journal_page_last               m121
_journal_paper_doi               10.1107/S0108270106003453
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(C8 H20 N) [Cd Fe (C N)6 (C2 H8 N2)2], 4H2 O'
_chemical_formula_moiety         'C8 H20 N +, C10 H16 Cd Fe N10 -, 4H2 O'
_chemical_formula_sum            'C18 H44 Cd Fe N11 O4'
_chemical_formula_weight         646.89
_chemical_name_systematic
;
catena-poly[tetraethylammonium
[tetracyanoiron(III)-\m-cyano-[bis(ethylenediamine)cadmium(II)]-\m-cyano]
tetrahydrate]
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0444(5)
_cell_length_b                   13.0444(5)
_cell_length_c                   17.8599(9)
_cell_measurement_reflns_used    29777
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      1.93
_cell_volume                     3039.0(2)
_computing_cell_refinement       'WinCell in X-AREA'
_computing_data_collection       'WinExpose in X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'WinIntegrate in X-AREA'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29777
_diffrn_reflns_theta_full        29.38
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.70053
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      1.390
_exptl_crystal_density_method    'flotation in what?'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.419
_refine_ls_abs_structure_details
'refinement of absolute structure parameter (Flack, 1983)'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0026(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4164
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0383P)^2^+1.3052P]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                4043
_reflns_number_total             4164
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3001.cif
_cod_data_source_block           I
_cod_database_code               2015234