A woven structure of hexaacetamidecadmium(II) polyiodide
Elena V. Savinkina; Ilya A. Zamilatskov; Yana F. Al Ansari; Dmitry V. Albov; Aslan Yu. Tsivadze; Acta Crystallographica Section E 61 (2005) m2371–m2373; doi:10.1107/S1600536805032897

data_2207253
_publ_section_title
;
 A woven structure of hexaacetamidecadmium(II) polyiodide
;
_journal_coeditor_code           HG6255
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2371
_journal_page_last               m2373
_journal_paper_doi               10.1107/S1600536805032897
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C2 H5 N O)6] (I3)2,  2I2'
_chemical_formula_moiety         'C12 H30 Cd N6 O6 2+, 2I3 -, 2I2'
_chemical_formula_sum            'C12 H30 Cd I10 N6 O6'
_chemical_formula_weight         1735.82
_chemical_name_systematic
;
Hexaacetamidecadmium Triiodide Adduct with Two Iodine Molecules
;
_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                65.747(15)
_cell_angle_beta                 80.79(5)
_cell_angle_gamma                72.25(3)
_cell_formula_units_Z            1
_cell_length_a                   7.666(4)
_cell_length_b                   11.9817(19)
_cell_length_c                   12.426(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     990.3(6)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and MERCURY (Bruno et al., 2002)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3644
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    8.376
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.596
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3644
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.017P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                2051
_reflns_number_total             3644
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6255.cif
_cod_data_source_block           I
_cod_database_code               2207253
_cod_database_fobs_code          2207253