A nickel complex with a tetradentate N~2~S~2~ Schiff base ligand
Gomes, Ligia; Pereira, Eulalia; de Castro, Baltazar; Acta Crystallographica Section C 55 (1999) 1061–1063; doi:10.1107/S0108270199004163

data_2008676
_publ_section_title
;
 A nickel complex with a tetradentate N~2~S~2~ Schiff base ligand
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1061
_journal_page_last               1063
_journal_paper_doi               10.1107/S0108270199004163
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (C17 H16 N2 S2)], 0.25C4 H8 O1'
_chemical_formula_moiety         'C17 H16 N2 Ni S2, 0.25C4 H8 O2'
_chemical_formula_structural     'Ni (C17 H16 S2 N2) O0.50 C1 H2'
_chemical_formula_sum            'C18 H18 N2 Ni O0.5 S2'
_chemical_formula_weight         393.17
_chemical_name_common            Ni(t-salpd)
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.000(2)
_cell_length_b                   14.369(2)
_cell_length_c                   13.485(2)
_cell_measurement_reflns_used    1580
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      4.8
_cell_volume                     3293.1(8)
_computing_cell_refinement       'CELL in IPDS'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'INTEGRATE in IPDS'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       area-detector
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32839
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED in IPDS; Stoe & Cie, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.454
_refine_ls_extinction_coef       0.0087(7)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.215
_refine_ls_goodness_of_fit_obs   1.217
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.280
_refine_ls_restrained_S_obs      1.217
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0400P)^2^+1.6555P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.121
_refine_ls_wR_factor_obs         0.099
_reflns_number_observed          6272
_reflns_number_total             8343
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gd1011.cif
_cod_data_source_block           gd1011
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0400P)^2^+1.6555P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0400P)^2^+1.6555P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H18 N2 Ni O0.50 S2'
_cod_database_code               2008676