#------------------------------------------------------------------------------
#$Date: 2017-01-27 16:38:21 +0200 (Fri, 27 Jan 2017) $
#$Revision: 191032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/01/2010122.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010122
loop_
_publ_author_name
'Tebbe, Karl-Friedrich'
'Nafepour, Shida'
_publ_contact_author
;
    Prof. Dr. K.-F. Tebbe
    Institut für Anorganische Chemie
    Universität zu Köln
    Greinstraße 6
    D-50939 Köln
    Germany
;
_publ_section_title
;
 Hexakis(N-methylimidazol)-nickel(II)-bis(triiodid),
 [Ni(C₄H₆N₂)₆](I₃)₂
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1566
_journal_page_last               1569
_journal_paper_doi               10.1107/S0108270194000867
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C24 H36 I6 N12 Ni'
_chemical_formula_weight         1312.75
_chemical_melting_point          433
_chemical_name_systematic
;
Hexa(1-Methyl-1,3-Diaza-2,4-Cyclopentadien)-nickel(II)-bis(triiodid)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method
; interne Archiv-Files (SDF)
Kristall-ST (Tebbe, 1992, unveröffentlicht),
SDF-CIF (W. Crump & T. Gilles, 1992, unveröffentlicht).
;
_cell_angle_alpha                90
_cell_angle_beta                 97.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.083(2)
_cell_length_b                   15.010(7)
_cell_length_c                   16.833(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      14.77
_cell_measurement_theta_min      5.07
_cell_volume                     2026.4(12)
_computing_cell_refinement
;
CAD4 software (Enraf-Nonius)
;
_computing_data_collection
;
CAD4 software (Enraf-Nonius)
;
_computing_data_reduction
;
(SDP-Plus, Version 1.1B, Frenz, 1978)
;
_computing_molecular_graphics
;
SCHAKAL88 (Keller, 1988)
;
_computing_publication_material
;
ORFFE4 (Busing, Martin, Levy, Brown, Johnson & Thiessen, 1976)
PARST (Nardelli, 1983),
KRISTALL-ST (Tebbe, 1992)
;
_computing_structure_refinement
;
SHELX76 (Sheldrick, 1976)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       ω/θ
_diffrn_radiation_monochromator  Graphit
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3235
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -2.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.0361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            rotbraun
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_description       Platte
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.787
_refine_ls_abs_structure_details
;
;
_refine_ls_abs_structure_Flack   0
_refine_ls_goodness_of_fit_all   1.5819
_refine_ls_goodness_of_fit_obs   1.655
_refine_ls_hydrogen_treatment
;
berechnete H-Lagen mit einem gemeinsamer isotropen
Auslenkungsparameter(??)
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1570
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.0798/[σ²(F)+0.0006F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0567
_refine_ls_wR_factor_obs         0.0475
_reflns_number_observed          1570
_reflns_number_total             2321
_reflns_observed_criterion       refl_observed_if_F_>_4.0_sigma(F)
_cod_data_source_file            se1042.cif
_cod_data_source_block           a
_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 '2.0798/[\s^2^(F)+0.0006F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
2.0798/[\s^2^(F)+0.0006F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H36 I6 N12 Ni1'
_cod_database_code               2010122
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
1/2+X,1/2-Y,1/2+Z
1/2-X,1/2+Y,1/2-Z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
I1 .1498(2) .93384(8) .66730(7) .0763(5) Uani ? ? . 1 I
I2 .22710(10) .89518(7) .50567(7) .0575(4) Uani ? ? . 1 I
I3 .2908(2) .85133(9) .34462(8) .0928(6) Uani ? ? . 1 I
Ni 0 0 0 .0350(10) Uani ? ? . 1 Ni
N11 .1800(10) .0246(7) .1012(6) .039(3) Uani ? ? . 1 N
C12 .166(2) .0809(9) .1606(8) .047(4) Uani ? ? . 1 C
H12 .0599 .1236 .1651 .058(6) Uiso calc C12 . 1 H
N13 .3040(10) .0774(7) .2147(5) .047(3) Uani ? ? . 1 N
C14 .409(2) .0167(11) .1888(9) .062(4) Uani ? ? . 1 C
H14 .5307 -.0021 .2177 .058(6) Uiso calc C14 . 1 H
C15 .330(2) -.0154(10) .1195(9) .052(4) Uani ? ? . 1 C
H15 .3797 -.0659 .0834 .058(6) Uiso calc C15 . 1 H
C16 .331(2) .1286(9) .2896(7) .075(4) Uani ? ? . 1 C
H161 .4627(18) .137(2) .3074(14) .033(7) Uove ? ? D 0.5 H
H162 .273(4) .1933(12) .2805(14) .033(7) Uove ? ? D 0.5 H
H163 .276(4) .0935(18) .3360(8) .033(7) Uove ? ? D 0.5 H
H164 .212(2) .146(2) .3085(14) .033(7) Uove ? ? D 0.5 H
H165 .402(3) .0892(16) .3354(8) .033(7) Uove ? ? D 0.5 H
H166 .398(3) .1890(13) .2800(13) .033(7) Uove ? ? D 0.5 H
N21 -.1320(10) .1159(7) .0272(6) .036(3) Uani ? ? . 1 N
C22 -.104(2) .1984(9) .0049(8) .043(4) Uani ? ? . 1 C
H22 -.0002 .2190 -.0254 .058(6) Uiso calc C22 . 1 H
N23 -.2260(10) .2543(6) .0261(6) .041(3) Uani ? ? . 1 N
C24 -.334(2) .2046(9) .0659(8) .047(4) Uani ? ? . 1 C
H24 -.4420 .2273 .0917 .058(6) Uiso calc C24 . 1 H
C25 -.273(2) .1212(9) .0649(7) .040(4) Uani ? ? . 1 C
H25 -.3286 .0646 .0910 .058(6) Uiso calc C25 . 1 H
C26 -.233(2) .3508(6) .0112(8) .060(4) Uani ? ? . 1 C
H261 -.303(3) .3828(9) .0540(16) .033(7) Uove ? ? D 0.5 H
H262 -.1082(19) .3775(10) .017(2) .033(7) Uove ? ? D 0.5 H
H263 -.294(4) .3633(11) -.0487(11) .033(7) Uove ? ? D 0.5 H
H264 -.167(3) .3663(11) -.0391(15) .033(7) Uove ? ? D 0.5 H
H265 -.3617(18) .3716(10) -.002(2) .033(7) Uove ? ? D 0.5 H
H266 -.176(4) .3857(8) .0636(13) .033(7) Uove ? ? D 0.5 H
N31 .1390(10) .0796(7) -.0735(6) .037(3) Uani ? ? . 1 N
C32 .101(2) .0968(9) -.1513(8) .047(4) Uani ? ? . 1 C
H32 -.0052 .0711 -.1895 .058(6) Uiso calc C32 . 1 H
N33 .219(2) .1515(7) -.1745(6) .050(3) Uani ? ? . 1 N
C34 .334(2) .1682(9) -.1111(9) .053(4) Uani ? ? . 1 C
H34 .4452 .2081 -.1108 .058(6) Uiso calc C34 . 1 H
C35 .282(2) .1244(9) -.0470(8) .044(3) Uani ? ? . 1 C
H35 .3432 .1252 .0138 .058(6) Uiso calc C35 . 1 H
C36 .220(2) .1852(9) -.2564(6) .077(4) Uani ? ? . 1 C
H361 .330(2) .225(2) -.2591(12) .033(7) Uove ? ? D 0.5 H
H362 .221(4) .1299(14) -.2973(7) .033(7) Uove ? ? D 0.5 H
H363 .111(2) .225(2) -.2732(12) .033(7) Uove ? ? D 0.5 H
H364 .111(2) .162(2) -.2940(9) .033(7) Uove ? ? D 0.5 H
H365 .220(4) .2572(9) -.2557(12) .033(7) Uove ? ? D 0.5 H
H366 .331(2) .162(2) -.2799(11) .033(7) Uove ? ? D 0.5 H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 International_Tables_Vol_IV_Table_2.2.B
H 0.0 0.0 International_Tables_Vol_IV_Table_2.2.B
N 0.004 0.003 International_Tables_Vol_IV_Table_2.2.B
Ni 0.285 1.113 International_Tables_Vol_IV_Table_2.2.B
I -0.726 1.812 International_Tables_Vol_IV_Table_2.2.B
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -2 0
2 0 4
3 0 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
I3 I2 I1 . 177.39(6)
N21 Ni N11 . 89.8(4)
N21 Ni N31 . 88.9(4)
N11 Ni N31 . 90.7(4)
N21 Ni N11 2_555 90.2(4)
N21 Ni N31 2_555 91.1(4)
N11 Ni N31 2_555 89.3(4)
N11 Ni N11 2_555 180
N21 Ni N21 2_555 180
N31 Ni N31 2_555 180
N11 C12 N13 . 110.2(12)
C12 N13 C14 . 107.9(10)
N13 C14 C15 . 105.7(12)
C14 C15 N11 . 110.7(13)
C15 N11 C12 . 105.5(11)
C12 N13 C16 . 125.5(11)
C14 N13 C16 . 126.6(11)
N21 C22 N23 . 110.0(11)
C22 N23 C24 . 108.2(10)
N23 C24 C25 . 104.1(12)
C24 C25 N21 . 112.7(12)
C25 N21 C22 . 105.1(11)
C22 N23 C26 . 124.7(11)
C24 N23 C26 . 127.1(11)
N31 C32 N33 . 108.8(11)
C32 N33 C34 . 109.0(11)
N33 C34 C35 . 106.4(12)
C34 C35 N31 . 108.1(11)
C35 N31 C32 . 107.7(11)
C32 N33 C36 . 124.7(11)
C34 N33 C36 . 126.3(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 I2 . . 2.924(2) ?
I2 I3 . . 2.898(2) ?
Ni N11 . . 2.129(9) ?
Ni N21 . . 2.122(11) ?
Ni N31 . . 2.134(11) ?
N11 C12 . . 1.32(2) ?
C12 N13 . . 1.35(2) ?
N13 C14 . . 1.35(2) ?
C14 C15 . . 1.35(2) ?
C15 N11 . . 1.36(2) ?
N13 C16 . . 1.47(2) ?
N21 C22 . . 1.32(2) ?
C22 N23 . . 1.38(2) ?
N23 C24 . . 1.38(2) ?
C24 C25 . . 1.35(2) ?
C25 N21 . . 1.37(2) ?
N23 C26 . . 1.470(10) ?
N31 C32 . . 1.33(2) ?
C32 N33 . . 1.35(2) ?
N33 C34 . . 1.35(2) ?
C34 C35 . . 1.37(2) ?
C35 N31 . . 1.36(2) ?
N33 C36 . . 1.470(10) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
I1 I2 4.705(2) 2_576
I1 I3 4.79(3) 2_576
I2 I2 4.82(3) 2_576
I2 H265 2.97(2) 4_455
I1 H362 3.04(2) 1_566
I1 H14 3.200(10) 2_666
I1 C32 3.969(14) 1_566
I2 C26 3.827(9) 3_565
I3 C14 3.818(16) 1_565
I3 N13 4.045(10) 1_565
I3 N23 4.164(9) 4_555
I1 N33 4.210(10) 1_566
Ni H22 3.315(14) 2_555
N21 H15 2.665(16) 2_555
C14 H25 2.93(2) 1_655
H163 H264 2.18(3) 3_555
H164 H263 2.41(3) 3_555
H14 H25 2.72(2) 1_655
N11 N31 2.99(14) 2_555
C12 C32 3.42(19) 2_555
C12 N31 3.62(2) 2_555
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
Ni N11 C15 C14 . -179.3(10)
Ni N21 C25 C24 . -174.1(8)
Ni N31 C35 C34 . -179.8(9)
Ni N11 C12 N13 . 179.0(8)
Ni N21 C22 N23 . 173.3(7)
Ni N31 C32 N33 . 178.6(8)
N11 C12 N13 C14 . 0.0(16)
N13 C12 N11 C15 . 0.4(15)
N11 C12 N13 C16 . -178.1(11)
N21 C22 N23 C24 . 1.9(14)
N23 C22 N21 C25 . -1.5(13)
N21 C22 N23 C26 . 179.4(10)
N31 C32 N33 C34 . 1.1(16)
N33 C32 N31 C35 . 0.2(15)
N31 C32 N33 C36 . 180.0(11)
C12 N13 C14 C15 . -0.5(16)
C12 N11 C15 C14 . -0.8(16)
C16 N13 C14 C15 . 177.6(12)
C22 N23 C24 C25 . -1.4(13)
C22 N21 C25 C24 . 0.7(14)
C26 N23 C24 C25 . -178.8(11)
C32 N33 C34 C35 . -1.9(16)
C32 N31 C35 C34 . -1.3(15)
C36 N33 C34 C35 . 179.3(12)
N13 C14 C15 N11 . 0.8(17)
N23 C24 C25 N21 . 0.5(14)
N11 NI N21 C22 2_555 85.8(10)
N11 NI N21 C25 2_555 -100.5(10)
N11 NI N31 C32 2_555 179.7(11)
N11 NI N31 C35 2_555 -2.2(11)
N21 NI N11 C12 2_555 13.5(11)
N21 NI N11 C15 2_555 -168.2(12)
N21 NI N31 C32 2_555 -90.5(11)
N21 NI N31 C35 2_555 87.6(11)
N31 NI N11 C12 2_555 102.4(11)
N31 NI N11 C15 2_555 -79.3(12)
N31 NI N21 C22 2_555 -4.9(10)
N31 NI N21 C25 2_555 168.8(10)
N11 NI N31 C32 2_555 -0.3(11)
N11 NI N31 C35 2_555 177.8(11)
N11 NI N21 C22 2_555 -94.2(10)
N11 NI N21 C25 2_555 79.5(10)
N21 NI N31 C32 2_555 89.5(11)
N21 NI N31 C35 2_555 -92.4(11)
N21 NI N11 C12 2_555 -166.5(11)
N21 NI N11 C15 2_555 11.8(12)
N31 NI N21 C22 2_555 175.1(10)
N31 NI N21 C25 2_555 -11.2(10)
N31 NI N11 C12 2_555 -77.6(11)
N31 NI N11 C15 2_555 100.7(12)
