Hexakis(<i>N</i>-methylimidazol)-nickel(II)-bis(triiodid), [Ni(C~4~H~6~N~2~)~6~](I~3~)~2~
Tebbe, Karl-Friedrich; Nafepour, Shida; Acta Crystallographica Section C 50 (1994) 1566–1569; doi:10.1107/S0108270194000867

data_2010122
_publ_contact_author
;
    Prof. Dr. K.-F. Tebbe
    Institut f\"ur Anorganische Chemie
    Universit\"at zu K\"oln
    Greinstra\&se 6
    D-50939 K\"oln
    Germany
;
_publ_section_title
;
 Hexakis(<i>N</i>-methylimidazol)-nickel(II)-bis(triiodid),
 [Ni(C~4~H~6~N~2~)~6~](I~3~)~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, unver\"offentlicht),
SDF-CIF (W. Crump & T. Gilles, 1992, unver\"offentlicht).
;
_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       \w/\q
_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/[\s^2^(F)+0.0006F^2^]'
_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