Tetraiodide von Tris(1,2-ethandiamin)komplexen der Metalle Zink und Nickel
Wieczorrek, Carsten; Acta Crystallographica Section C 56 (2000) 1079–1081; doi:10.1107/S0108270100008829

data_2011335
_publ_section_title
;
 Tetraiodide von Tris(1,2-ethandiamin)komplexen der Metalle Zink und
 Nickel
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1079
_journal_page_last               1081
_journal_paper_doi               10.1107/S0108270100008829
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni (C2 H8 N1 )3 ][I3 ] I'
_chemical_formula_moiety         'C6 H24 N6 Ni 2+ , I3 - , I - '
_chemical_formula_sum            'C6 H24 I4 N6 Ni'
_chemical_formula_weight         746.62
_chemical_melting_point          547
_chemical_name_common            Tris-Ethylendiamin-nickeltetraiodid
_chemical_name_systematic
;
 Tris(1,2-diaminoethan)nickeltriiodid-iodid
;
_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'
_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                   14.6700(10)
_cell_length_b                   14.670
_cell_length_c                   17.754(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.78
_cell_volume                     3820.8(5)
_computing_cell_refinement
;
 IPDS-Programmsystem
;
_computing_data_collection
;
 IPDS-Programmsystem
 (Stoe & Cie, 1996/97)
;
_computing_data_reduction
;
 IPDS-Programmsystem
;
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 1998)'
_computing_publication_material
;
WINGX (Farrugia, 1998), PARST95 (Nardelli, 1995), PLATON96 (Spek, 1996),
CIFEDIT  (Wieczorrek, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 44.4
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'IPDS (Stoe & Cie)'
_diffrn_measurement_method       'oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0801
_diffrn_reflns_av_sigmaI/netI    .0534
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10875
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    7.473
_exptl_absorpt_correction_T_max  .350
_exptl_absorpt_correction_T_min  .241
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 Die Absorptionskorrektur wurde unter WINGX V1.61 nach den
 Pyramidenfl\"achen [101] durchgef\"uhrt (Alcock 1970).
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tetragonale Bipyramide nach <101>'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .28
_refine_diff_density_max         .742
_refine_diff_density_min         -.639
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .09(6)
_refine_ls_extinction_coef       .00019(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .905
_refine_ls_R_factor_all          .0452
_refine_ls_R_factor_gt           .0276
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0191P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0516
_reflns_number_gt                1477
_reflns_number_total             1886
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1409.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3820.8(6)
_cod_database_code               2011335
_cod_database_fobs_code          2011335