Bis[μ-2,2',2''-nitrilotriethanethiolato(2 ‒)-<i>N</i>,<i>S</i>,<i>S</i>':<i>S</i>']dinickel(II)
Davies, Sian C.; Evans, David J.; Hughes, David L.; Longhurst, Steven; Acta Crystallographica Section C 55 (1999) 1436–1438; doi:10.1107/S010827019900760X

data_2008866
_publ_section_title
;
 Bis[\m-2,2',2''-nitrilotriethanethiolato(2
 --)-<i>N</i>,<i>S</i>,<i>S</i>':<i>S</i>']dinickel(II)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1436
_journal_page_last               1438
_journal_paper_doi               10.1107/S010827019900760X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni2 (C6 H13 N1 S3)2]'
_chemical_formula_moiety         'C12 H26 N2 Ni2 S6'
_chemical_formula_structural     '[(Ni {N(CH2CH2S)2 (CH2CH2SH)})2]'
_chemical_formula_sum            'C12 H26 N2 Ni2 S6'
_chemical_formula_weight         508.13
_chemical_name_systematic
;
Bis[\m-{bis(ethanethiolato)-S,N,\m-S'-(ethanethiol)}amine]dinickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.337(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.727(3)
_cell_length_b                   5.8370(5)
_cell_length_c                   14.377(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      9
_cell_volume                     1970.1(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'CAD4 (Hursthouse, 1976)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0962
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2185
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.543
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(EMPABS; Sheldrick et al., 1977)'
_exptl_crystal_colour            'dark red-brown'
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_restrained_S_obs      1.026
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0179P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.097
_reflns_number_gt                907
_reflns_number_total             1726
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1327.cif
_cod_data_source_block           steve13
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'A 2/a'
_cod_database_code               2008866
_cod_database_fobs_code          2008866