Two new [Ni(tren)~2~]^2+^ complexes: [Ni(tren)~2~]Cl~2~ and [Ni(tren)~2~]WS~4~
Ellermeier, Jan; Stähler, Ralph; Bensch, Wolfgang; Acta Crystallographica Section C 58 (2002) m70–m73; doi:10.1107/S0108270101015992

data_2012471
_publ_section_title
;
 Two new [Ni(tren)~2~]^2+^ complexes: [Ni(tren)~2~]Cl~2~ and
 [Ni(tren)~2~]WS~4~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m70
_journal_page_last               m73
_journal_paper_doi               10.1107/S0108270101015992
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ni(C6 H18 N4)2] W S4'
_chemical_formula_moiety         ' C12 H36 N8 Ni 2+ , W S4 2- '
_chemical_formula_sum            'C12 H36 N8 Ni S4 W'
_chemical_formula_weight         663.29
_chemical_name_systematic
;
 bis[tris(2-aminoethyl)amine]nickel(II) tetrathiotungstate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.147(2)
_cell_length_b                   11.852(2)
_cell_length_c                   19.122(4)
_cell_measurement_reflns_used    128
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     2227.0(8)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 1999)'
_computing_publication_material  'CIFTAB in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device_type  'Philips PW 1100 4-circle-diffractometer'
_diffrn_measurement_method       \w-\q
_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  .0194
_diffrn_reflns_av_sigmaI/netI    .0270
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6750
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    6.397
_exptl_absorpt_correction_T_max  .4633
_exptl_absorpt_correction_T_min  .3580
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'X-SHAPE (Stoe & Cie, 1998) and X-RED (Stoe & Cie, 1998)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .04
_refine_diff_density_max         .844
_refine_diff_density_min         -.648
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          .0339
_refine_ls_R_factor_gt           .0214
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0246P)^2^+1.1404P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0501
_refine_ls_wR_factor_ref         .0526
_reflns_number_gt                4522
_reflns_number_total             5386
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1089.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0246P)^2^+1.1404P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0246P)^2^+1.1404P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2227.1(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012471
_cod_database_fobs_code          2012471