Tetra(<i>N</i>-methylimidazol)-kupfer(II)-bis(triiodid) [Cu(C~4~H~6~N~2~)~4~](I~3~)~2~
Tebbe, Karl-Friedrich; Nafepour, Shida; Acta Crystallographica Section C 50 (1994) 171–173; doi:10.1107/S0108270193007140

data_2009493
_publ_contact_author
;
      Prof. Dr. K.-F. Tebbe
      Institut f\"ur Anorganische Chemie
      der Universit\"at zu K\"oln
      Greinstra\&s e 6, D-5000 K\"oln 41
      Germany
;
_publ_section_title
;
 Tetra(<i>N</i>-methylimidazol)-kupfer(II)-bis(triiodid)
 [Cu(C~4~H~6~N~2~)~4~](I~3~)~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              171
_journal_page_last               173
_journal_paper_doi               10.1107/S0108270193007140
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     'Cu 2+, (C4 H6 N2)4, 2(I3 1-)'
_chemical_formula_sum            'C16 H24 Cu I6 N8'
_chemical_formula_weight         1153.393
_chemical_melting_point          423
_chemical_name_systematic
;
Tetra(N-methylimidazol)-kupfer(II)-bis(triiodid)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_method
;     interne Archiv-Files (SDF)
     KRISTALL-ST (K.-F. Tebbe, 1992, unver\"offentlicht),
     SDF-CIF (W. Crump, 1992, unver\"offentlicht)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.116(2)
_cell_length_b                   11.246(3)
_cell_length_c                   17.243(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.54
_cell_measurement_theta_min      10.26
_cell_volume                     1542.3(6)
_computing_cell_refinement       'CAD4 (Enraf-Nonius)'
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_data_reduction        ' Programmsystem SDP-Plus (Frenz, 1978)'
_computing_molecular_graphics    'SCHAKAL88 (Keller, 1988)'
_computing_publication_material
; KRISTALL-ST (Tebbe, 1992), ORFFE4 (Busing et al., 1976),
     PARST (Nardelli, 1983)
;
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  Graphit
_diffrn_radiation_source         R\"ontgenr\"ohre
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5737
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.673
_exptl_absorpt_correction_T_max  0.9992
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   empirisch
_exptl_crystal_colour            rotschwarz
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_description       Platte
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.843
_refine_ls_abs_structure_details
;
;
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       0.00235(4)
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_refine_ls_goodness_of_fit_obs   3.171
_refine_ls_hydrogen_treatment
; refU, au\&ser H161, H162, H163, H164, H165, H166,
       H261, H262, H263, H264, H265, H266 refxyz
;
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_obs          0.0296
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0335
_refine_ls_wR_factor_obs         0.0292
_reflns_number_observed          2328
_reflns_number_total             2671
_reflns_observed_criterion       refl_observed_if_F_>_4.0_sigma(F)
_cod_data_source_file            se1026.cif
_cod_data_source_block           CUIM4I6
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-01-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0001F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F) + 0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2009493