Syntheses, X-ray Crystal Structures, and Spectroscopic Properties of New Nickel Dithiolenes and Related Compounds
Francesco Bigoli; Paola Deplano; Francesco A. Devillanova; John. R. Ferraro; Vito Lippolis; Peter J. Lukes; Maria Laura Mercuri; Maria Angela Pellinghelli; Emanuele F. Trogu; Jack M. Williams; Inorganic Chemistry 36 (1997) 1218–1226; doi:10.1021/ic960930c

data_4323342
_publ_contact_author
;
     Prof. Paola Deplano 
     Dipartimento di Chimica e Tecnologie  
            Inorganiche e Metallorganiche 
     Universit\`a di Cagliari         
     Via Ospedale 72        
     I-09124 Cagliari
     Italy
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_publ_contact_author_email       deplano@vaxcal.unica.it
_publ_contact_author_fax         '[01039]70 6758670'
_publ_contact_author_phone       '[01039]70 6758685'
_publ_section_title
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 Syntheses, X-ray Crystal Structures, and Spectroscopic Properties of New
 Nickel Dithiolenes and Related Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1218
_journal_page_last               1226
_journal_paper_doi               10.1021/ic960930c
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        'chemical synthesis'
_chemical_formula_analytical     'C18 H28 N4 Ni1 S6'
_chemical_formula_sum            'C18 H28 N4 Ni S6'
_chemical_formula_weight         551.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_primary     Patterson
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 90.00(0)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4
_cell_length_a                   18.806(5)
_cell_length_b                   5.628(7)
_cell_length_c                   23.665(5)
_cell_measurement_radiation      Cu_K\a
_cell_measurement_reflns_used    30
_cell_measurement_temperature    295
_cell_measurement_theta_max      30
_cell_measurement_theta_min      16
_cell_measurement_wavelength     1.541838
_cell_volume                     2505(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens AED'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    PLUTO
_computing_publication_material
;
 PARST (Nardelli, 1983); PARSTCIF (Nardelli, 1991)
;
_computing_structure_refinement  SHELX-76
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      295
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  Ni-filtered
_diffrn_radiation_type           Cu_K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  'not definible'
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2429
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.8943
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.4625
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152.0
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.40
_refine_ls_goodness_of_fit_obs   1.0744
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1448
_refine_ls_R_factor_obs          0.0463
_refine_ls_shift/esd_max         0.20
_refine_ls_weighting_details     'w = 0.4450/[\s^2^(Fo)+0.005532Fo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0621
_reflns_number_observed          1448
_reflns_number_total             2429
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ic960930c_4.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'0.4450/[\s^2^(Fo)+0.005532Fo^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 0.4450/[\s^2^(Fo)+0.005532Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2505.(3)
_cod_original_formula_sum        ' C18 H28 N4 Ni1 S6            '
_cod_database_code               4323342