Bis{(μ-acetato)[μ-bis(salicylidene)-1,3-propanediaminato](dimethyl sulfoxide)nickel(II)}nickel(II)
Ülkü, Dinçer; Ercan, Filiz; Atakol, Orhan; Dinçer, F. Nazlι; Acta Crystallographica Section C 53 (1997) 1056–1057; doi:10.1107/S0108270197004733

data_2006386
_publ_section_title
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 Bis{(\m-acetato)[\m-bis(salicylidene)-1,3-propanediaminato](dimethyl
 sulfoxide)nickel(II)}nickel(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1056
_journal_page_last               1057
_journal_paper_doi               10.1107/S0108270197004733
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C42 H50 N4 Ni3 O10 S2'
_chemical_formula_sum            'C42 H50 N4 Ni3 O10 S2'
_chemical_formula_weight         1011.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                114.41(2)
_cell_angle_beta                 107.43(3)
_cell_angle_gamma                96.33(4)
_cell_formula_units_Z            1
_cell_length_a                   10.429(2)
_cell_length_b                   10.699(3)
_cell_length_c                   11.743(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1096.3(6)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1992)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'Simpel MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4703
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        -2.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.43
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.96
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3006
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sF^2^+(0.02*F)^2^+0.30]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .049
_reflns_number_observed          3006
_reflns_number_total             4451
_reflns_observed_criterion       I>1\s(I)
_cod_data_source_file            fr1035.cif
_cod_data_source_block           DMSOTRMR
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\sF^2^+(0.02*F)^2^+0.30]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\sF^2^+(0.02*F)^2^+0.30]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006386