Synthesis and characterisation of thiolato Schiff base nickel(II) complexes. X-Ray structures of Ni(η5-C5H5)(PPh3)(SC6H4NCHC6H4Br-4') and Ni(η5-C5H5)(PBu3)(SC6H4NCHC6H4CH3-4') ‡
Nevondo, Funzani A.; Crouch, Andrew M.; Darkwa, James; Journal of the Chemical Society, Dalton Transactions  (2000) 43–; doi:10.1039/a906949f

data_7008916
_publ_section_title
;
 Synthesis and characterisation of thiolato Schiff base nickel(II)
 complexes. X-Ray structures of
 Ni(\h5-C5H5)(PPh3)(SC6H4N&#xE006;CHC6H4Br-4') and
 Ni(\h5-C5H5)(PBu3)(SC6H4N&#xE006;CHC6H4CH3-4')&#x200A;&#x2021;
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              43
_journal_paper_doi               10.1039/a906949f
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C31 H44 N Ni P S'
_chemical_formula_sum            'C31 H44 N Ni P S'
_chemical_formula_weight         552.40
_chemical_name_systematic
;
 ?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Oct  6 17:51:34 1999'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                80.813(2)
_cell_angle_beta                 73.796(2)
_cell_angle_gamma                68.446(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8090(3)
_cell_length_b                   10.9160(4)
_cell_length_c                   14.4300(6)
_cell_measurement_reflns_used    333
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      2
_cell_volume                     1517.53(10)
_computing_cell_refinement       'Denzo-SMN (Z.Otwinowski and W.Minor,1997)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Z.Otwinowski and W.Minor,1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      207
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_reduction_process
;
The 4 sets of data were scaled using Denzo-SMN.
Unit cell dimensions were refined on all data.
;
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    0.78
_exptl_absorpt_correction_T_max  'Not Measured'
_exptl_absorpt_correction_T_min  'Not Measured'
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details
;
A data set with a high redundancy was collected.  Variation 
in intensity due to absorption were corrected by allow the scale factor to
vary.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_meas_temp ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_size_rad          0.13
_refine_diff_density_max         3.270
_refine_diff_density_min         -3.048
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          1.450
_refine_ls_shift/su_mean         0.113
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1131P)^2^+4.1902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                5710
_reflns_number_total             6774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a906949f.txt
_cod_data_source_block           4c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas_temp' value 'Not Measured' was changed
to '?' - the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               7008916
_diffrn_reflns_number_diffrn_reflns_number 6774