A Nickel Complex with an Asymmetric N~2~OS Schiff Base Ligand
de Castro, Baltazar; Pereira, Eulalia; Gomes, Ligia; Acta Crystallographica Section C 53 (1997) 1572–1574; doi:10.1107/S0108270197009219

data_2006630
_publ_section_title
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 A Nickel Complex with an Asymmetric N~2~OS Schiff Base Ligand
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1572
_journal_page_last               1574
_journal_paper_doi               10.1107/S0108270197009219
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ni (C16 H18 N2 O S2)]'
_chemical_formula_moiety         'C16 H18 N2 Ni O S2'
_chemical_formula_structural     'Ni (C16 H18 N2 Ni O S2)'
_chemical_formula_sum            'C16 H18 N2 Ni O S2'
_chemical_formula_weight         377.13
_chemical_name_common            Ni(cdsalen)
_chemical_name_systematic
;
methyl 2-{N-[2-(2-hydroyphenyl)methylidynenitrilo]ethyl}amino-
1-cyclopentenedithiocarboxilate of nickel(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                72.00(8)
_cell_angle_beta                 80.21(8)
_cell_angle_gamma                81.04(8)
_cell_formula_units_Z            2
_cell_length_a                   7.567(11)
_cell_length_b                   9.297(13)
_cell_length_c                   12.281(14)
_cell_measurement_reflns_used    397
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.3
_cell_measurement_theta_min      9.5
_cell_volume                     804.8(19)
_computing_cell_refinement       'Stoe IPDS software CELL'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'Stoe IPDS software INTEGRATE'
_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      293(2)
_diffrn_measurement_device       'Stoe Image plate detector system'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9660
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         5.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            bright_green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       transparent_blocks
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.508
_refine_ls_extinction_coef       0.043(11)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_obs          .0576
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.3787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2162
_refine_ls_wR_factor_obs         .1415
_reflns_number_observed          1960
_reflns_number_total             3603
_reflns_observed_criterion       I_>_2.0_sigma(I)
_cod_data_source_file            ab1482.cif
_cod_data_source_block           h9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.3787P] 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^)+(0.0822P)^2^+0.3787P] 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_database_code               2006630