The three-dimensional coordination polymer tetraethylammonium (ethylenediamine)cadmium(II) hexacyanoferrate(III), (Et~4~N){[Cd(en)]~4~[Fe(CN)~6~]~3~}
Miroslava Maľarová; Juraj Kuchár; Juraj Černák; Werner Massa; Acta Crystallographica Section C 59 (2003) m280–m282; doi:10.1107/S0108270103010497

data_2013448
_publ_section_title
;
 The three-dimensional coordination polymer tetraethylammonium
 (ethylenediamine)cadmium(II) hexacyanoferrate(III),
 (Et~4~N){[Cd(en)]~4~[Fe(CN)~6~]~3~}
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m280
_journal_page_last               m282
_journal_paper_doi               10.1107/S0108270103010497
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '(C8 H20 N) [Cd4 Fe3 (C N)18 (C2 H8 N2)4]'
_chemical_formula_moiety         'C8 H20 N 1+, C26 H32 Cd4 Fe3 N26 1-'
_chemical_formula_sum            'C34 H52 Cd4 Fe3 N27'
_chemical_formula_weight         1456.18
_chemical_name_systematic        ?
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :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            8
_cell_length_a                   13.6532(3)
_cell_length_b                   13.6532(3)
_cell_length_c                   52.696(2)
_cell_measurement_reflns_used    56335
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      1.81
_cell_volume                     9823.1(5)
_computing_cell_refinement       'XAREA WinCell (Stoe 2002)'
_computing_data_collection       'XAREA WinExpose (Stoe 2002)'
_computing_data_reduction        'XAREA WinIntegrate (Stoe 2002)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_detector_area_resol_mean 150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'IPDS-II (Stoe)'
_diffrn_measurement_method       'Integration method'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            40110
_diffrn_reflns_theta_full        29.37
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXTL XPREP (Sheldrick 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_meas      1.945
_exptl_crystal_density_method    flotation
_exptl_crystal_description       cube
_exptl_crystal_F_000             5720
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.746
_refine_ls_extinction_coef       0.00043(3)
_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   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                3012
_reflns_number_total             3360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1248.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.05P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               2013448
_cod_database_fobs_code          2013448