Synthesis Crystal Structure and Magnetic Properties of the Trinuclear Nickel(II) Complex Bis[(μ-thiocyanato-N)bis(μ-pyridazine-N1,N2)bis(thiocyanato-N) (pyridazine-N1)nickel(II)-N,N1,N1']nickel(II)
Juan Cano; Giovanni De Munno; Francesc Lloret; Miguel Julve; Inorganic Chemistry 39 (2000) 1611–1614; doi:10.1021/ic991219l

data_4320839
_publ_contact_author
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     Prof. G. De Munno
     Dipartimento di Chimica
     Universit\'a della Calabria
     I-87030 Arcavacata di Rende, Cosenza
     Italy
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_publ_contact_author_email       demunno@unical.it
_publ_contact_author_fax         '39 984 492044'
_publ_contact_author_phone       '39 984 492068'
_publ_section_title
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 Synthesis Crystal Structure and Magnetic Properties of the Trinuclear
 Nickel(II) Complex
 Bis[(\m-thiocyanato-N)bis(\m-pyridazine-N1,N2)bis(thiocyanato-N)
 (pyridazine-N1)nickel(II)-N,N1,N1']nickel(II)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1611
_journal_page_last               1614
_journal_paper_doi               10.1021/ic991219l
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety         '[Ni3(pdz)6(NCS)6]'
_chemical_formula_sum            'C30 H24 N18 Ni3 S6'
_chemical_formula_weight         1005.2
_chemical_name_systematic        ?
_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'
_cell_angle_alpha                90.
_cell_angle_beta                 100.36(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.059(3)
_cell_length_b                   18.074(4)
_cell_length_c                   14.259(3)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_temperature    295
_cell_measurement_wavelength     0.710730
_cell_volume                     2043.1(10)
_computing_cell_refinement       'Bruker P3/V'
_computing_data_collection       'Bruker P3/V,(VMS vers 4.21/V, 1990)'
_computing_data_reduction
'Siemens SHELXTL-PLUS,(VMS vers 4.21/V , 1990)'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL-PLUS and PARST'
_computing_structure_refinement  'Bruker SHELXTL-PLUS'
_computing_structure_solution    'Bruker SHELXTL-PLUS'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  'highly-oriented graphite crystal'
_diffrn_radiation_source         'fine-focus xray_tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4955
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    17.2433
_exptl_crystal_colour            pale_purple
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_hydrogen_treatment    '"riding model" with fixed isotropic U'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2658
_refine_ls_R_factor_all          9.28
_refine_ls_R_factor_obs          5.54
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+ 0.0009*F^2^))'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         7.59
_refine_ls_wR_factor_obs         6.68
_reflns_number_observed          2658
_reflns_number_total             4447
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            ic991219l.cif
_cod_data_source_block           C30H24N18Ni3S6
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+ 0.0009*F^2^))' 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^(F)+
0.0009*F^2^))'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2043.1(11)
_cod_original_sg_symbol_H-M      'P 1 2/m 1'
_cod_database_code               4320839