Bis[tris(1,2-ethandiamin)cadmium]-tetraiodocadmat-diiodid
Wieczorrek, Carsten; Tebbe, Karl-Friedrich; Acta Crystallographica Section C 54 (1998) 1804–1807; doi:10.1107/S0108270198007859

data_2007954
_publ_section_title
;
 Bis[tris(1,2-ethandiamin)cadmium]-tetraiodocadmat-diiodid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1804
_journal_page_last               1807
_journal_paper_doi               10.1107/S0108270198007859
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cd (C2 H8 N2)3]2 [Cd I4] I2'
_chemical_formula_moiety         'C12 H48 N12 Cd2,Cd I4, I2'
_chemical_formula_structural     '2(Cd(C6 H24 N6)2+) (Cd I4)2-  2I-'
_chemical_formula_sum            'C12 H48 Cd3 I6 N12'
_chemical_formula_weight         1459.219
_chemical_melting_point          493
_chemical_name_common            Bis[cadmium(en)3]-tetraiodocadmat-diiodid
_chemical_name_systematic
;
 Bis[tris(1,2-ethandiamin)cadmium]-tetraiodocadmat-diiodid
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0810(10)
_cell_length_b                   15.0810(10)
_cell_length_c                   16.979(2)
_cell_measurement_reflns_used    '5000 (quasi-zentrierten)'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.70
_cell_volume                     3861.6(6)
_computing_cell_refinement       'IPDS Bedienungshandbuch'
_computing_data_collection       'IPDS Bedienungshandbuch (Stoe & Cie, 1996)'
_computing_data_reduction
'IPDS Bedienungshandbuch, X-SHAPE and X-RED (Stoe & Cie, 1997b)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1997)'
_computing_publication_material
;
WinGX-96 (Farrugia, 1996), PARST95 (Nardelli, 1995) und PLATON96 (Spek, 1996)
;
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 44.4
_diffrn_measurement_device_type
;
Stoe Imaging Plate System (IPDS)
;
_diffrn_measurement_method       Oszillation-Scans
_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  0.064
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19892
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    6.456
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   'numerisch (X-SHAPE; Stoe & Cie, 1997a)'
_exptl_crystal_colour            Gelb
_exptl_crystal_density_diffrn    2.5099
_exptl_crystal_density_method    'nicht gemessen'
_exptl_crystal_description       'Tetragonal bipyramidal'
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.453
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.11(4)
_refine_ls_extinction_coef       0.00368(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.966
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.033
_refine_ls_wR_factor_ref         0.033
_reflns_number_gt                1493
_reflns_number_total             1917
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1291.cif
_cod_data_source_block           I
_cod_database_code               2007954