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_4323339
_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
;
_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
;
 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     'C36 H56 I12 Ni2 N8 S12'
_chemical_formula_sum            'C36 H56 I12 N8 Ni2 S12'
_chemical_formula_weight         2625.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ' Patterson'
_cell_angle_alpha                90.00(0)
_cell_angle_beta                 93.57(2)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4
_cell_length_a                   21.971(6)
_cell_length_b                   28.081(5)
_cell_length_c                   12.207(8)
_cell_measurement_radiation      ' Mo_K\a'
_cell_measurement_reflns_used    30
_cell_measurement_temperature    295
_cell_measurement_theta_max      19
_cell_measurement_theta_min      8
_cell_measurement_wavelength     0.71073
_cell_volume                     7517(6)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Philips PW 1100 local upgrade'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    'PLUTO ORTEP'
_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_device       'Philips PW 1100 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  'not definible'
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6188
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.7945
_exptl_absorpt_correction_type
'empirical method of North,Phillips, and Mathews'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    2.3204
_exptl_crystal_description       prism
_exptl_crystal_F_000             4848.0
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.92
_refine_ls_goodness_of_fit_obs   1.136
_refine_ls_hydrogen_treatment    ' riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2798
_refine_ls_R_factor_obs          0.0356
_refine_ls_shift/esd_max         0.44
_refine_ls_weighting_details     'w = 0.6174/[\s^2^(Fo)+0.0012Fo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0450
_reflns_number_observed          2798
_reflns_number_total             6188
_reflns_observed_criterion       ' I>2\s(I)'
_cod_data_source_file            ic960930c_1.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '0.6174/[\s^2^(Fo)+0.0012Fo^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
0.6174/[\s^2^(Fo)+0.0012Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7517.(6)
_cod_original_formula_sum        ' C36 H56 I12 Ni2 N8 S12        '
_cod_database_code               4323339