Bis-Triiodide von 1,2-Ethandiaminkomplexen am Beispiel des Metalls Kupfer
Wieczorrek, Carsten; Acta Crystallographica Section C 56 (2000) 1085–1087; doi:10.1107/S0108270100008830

data_2011336
_publ_section_title
;
 Bis-Triiodide von 1,2-Ethandiaminkomplexen am Beispiel des Metalls
 Kupfer
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1085
_journal_page_last               1087
_journal_paper_doi               10.1107/S0108270100008830
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu(I3 )2 (C2 H8 N2 )2 ]'
_chemical_formula_moiety         'C4 H16 Cu I6 N4'
_chemical_formula_sum            'C4 H16 Cu I6 N4'
_chemical_formula_weight         945.15
_chemical_melting_point          505
_chemical_name_common
;
 [Bis-Ethylendiamin-kupfer]bis-triiodid
;
_chemical_name_systematic
;
 [Bis-1,2-Diaminoethan-kupfer]bis-triiodid
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.490(2)
_cell_length_b                   13.400(3)
_cell_length_c                   18.639(6)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      51.3
_cell_measurement_theta_min      3.2
_cell_volume                     1870.7(9)
_computing_cell_refinement       IPDS-Programmsystem
_computing_data_collection       'IPDS-Programmsystem (Stoe & Cie 1996/97)'
_computing_data_reduction
;
IPDS-Programmsystem (Stoe & Cie, 1996/97) and XSHAPE and
X-RED (Stoe & Cie, 1997)'
;
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 1997)'
_computing_publication_material
;
WINGX (Farrugia, 1999), PARST95 (Nardelli, 1995), PLATON96 (Spek, 1996) and
CIFEDIT (Wieczorrek, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_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  'Stoe & Cie IPDS'
_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  .0988
_diffrn_reflns_av_sigmaI/netI    .0456
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8344
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    11.053
_exptl_absorpt_correction_T_max  .104
_exptl_absorpt_correction_T_min  .051
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;Analytische Absorptionskorrektur \"uber WINGX V1.61 (Alcock, 1970) \"uber die
 Kristallfl\"achen (010), (001) und (101).
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
'Kombination aus den Quader- und Pyramidenfl\"achen (010), (001) und (101).'
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .33
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.010
_refine_ls_extinction_coef       .0074(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          .0487
_refine_ls_R_factor_gt           .0391
_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^)+(0.0402P)^2^+4.5689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0906
_reflns_number_gt                740
_reflns_number_total             927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1410.cif
_cod_data_source_block           I
_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_database_code               2011336
_cod_database_fobs_code          2011336