A three-dimensional framework of bis[tris(ethylenediamine)zinc] tetraiodocadmate diiodide assisted by N—H···I hydrogen bonds
Nesterova, Oksana V.; Petrusenko, Svitlana R.; Dyakonenko, Viktoria V.; Shishkin, Oleg V.; Linert, Wolfgang; Acta Crystallographica Section C 62 (2006) m281–m283; doi:10.1107/S0108270106017720

data_2015431
_publ_section_title
;
 A three-dimensional framework of bis[tris(ethylenediamine)zinc]
 tetraiodocadmate diiodide assisted by N---H&#x00B7;&#x00B7;&#x00B7;I
 hydrogen bonds
;
_journal_coeditor_code           GD3008
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m281
_journal_page_last               m283
_journal_paper_doi               10.1107/S0108270106017720
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C2 H8 N2)3] [Cd I4] I2'
_chemical_formula_moiety         '2C6 H24 N6 Zn 2+ , Cd I4 2- , 2I -'
_chemical_formula_sum            'C12 H48 Cd I6 N12 Zn2'
_chemical_formula_weight         1365.16
_chemical_name_systematic
;
bis[tris(ethylenediamine)zinc] tetraiodocadmate diiodide
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.803(2)
_cell_length_b                   14.803(2)
_cell_length_c                   16.991(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     3723.2(11)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3556
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 95
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.842
_exptl_absorpt_correction_T_max  0.255
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.622
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs'
_refine_ls_abs_structure_Flack   -0.07(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0332P)^2^+14.3589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                825
_reflns_number_total             916
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3008.cif
_cod_data_source_block           I
_cod_database_code               2015431
_cod_database_fobs_code          2015431