(1<i>S</i>,2<i>S</i>)-[1,1'-Bis(4-methoxyphenyl)-3,3'-(1,2-cyclohexanediyldinitrilo)diprop-1-enethiolato-κ^4^<i>S,N,N</i>',<i>S</i>']nickel(II)
Evain, Michel; Deniaud, David; Meslin, Jean Claude; Acta Crystallographica Section E 60 (2004) m325–m327; doi:10.1107/S1600536804003551

data_2203292
_publ_section_title
(1<i>S</i>,2<i>S</i>)-[1,1'-Bis(4-methoxyphenyl)-3,3'-(1,2-cyclohexanediyldinitrilo)diprop-1-enethiolato-\k^4^<i>S,N,N</i>',<i>S</i>']nickel(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m325
_journal_page_last               m327
_journal_paper_doi               10.1107/S1600536804003551
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (C13 H14 N1 O1 S1)2]'
_chemical_formula_moiety         'C26 H28 N2 Ni1 O2 S2'
_chemical_formula_sum            'C26 H28 N2 Ni O2 S2'
_chemical_formula_weight         523.3
_chemical_name_systematic
;
(1S,2S)-[1,1'-Bis(4-methoxyphenyl)-3,3'-(1,2-cyclohexanediyldinitrilo)diprop-
1-enethiolato-\k^4^S,N,N',S']nickel(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   7.8637(4)
_cell_length_b                   29.1592(9)
_cell_length_c                   31.2637(9)
_cell_measurement_reflns_used    5378
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.940
_cell_volume                     7168.7(5)
_computing_cell_refinement       'HKL SCALEPACK'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  JANA2000
_computing_structure_refinement  'JANA2000 (Petricek & Dusek, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w frames'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            44477
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(JANA2000; Petricek & Dusek, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.87
_refine_ls_abs_structure_details 'Flack (1983), 8572 Friedel pairs'
_refine_ls_abs_structure_Flack   0.046(15)
_refine_ls_extinction_coef       20.5(14)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.24
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     893
_refine_ls_number_reflns         20073
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.0273
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.001296I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                16068
_reflns_number_total             20073
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dn6125.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C26 H28 N2 Ni1 O2 S2'
_cod_database_code               2203292
_cod_database_fobs_code          2203292