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_7008915
_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_formula_sum            'C36 H29 Br N Ni P S'
_chemical_formula_weight         677.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8322(5)
_cell_length_b                   14.8477(7)
_cell_length_c                   19.7415(9)
_cell_measurement_temperature    296(2)
_cell_volume                     3095.0(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17906
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.063
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1384
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.971
_refine_ls_goodness_of_fit_obs   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_restrained_S_obs      1.018
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_obs          0.0525
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1568
_refine_ls_wR_factor_obs         0.1363
_reflns_number_observed          4866
_reflns_number_total             6929
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a906949f.txt
_cod_data_source_block           jd3_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7008915