Tetrahedral and Square Planar Ni[(SPR2)2N]2 complexes, R = Ph & iPr Revisited: Experimental and Theoretical Analysis of Interconversion Pathways, Structural Preferences, and Spin Delocalization
Dimitrios Maganas; Alexios Grigoropoulos; Sarah S. Staniland; Spyros D. Chatziefthimiou; Andrew Harrison; Neil Robertson; Panayotis Kyritsis; Frank Neese; Inorganic Chemistry 49 (2010) 5079–5093; doi:10.1021/ic100163g

data_4315596
_publ_contact_author_address
;
Department of Chemistry
Inorganic Chemistry Laboratory
University of Athens
GR-15771 Athens
Greece
;
_publ_contact_author_email       Kyritsis@chem.uoa.gr
_publ_contact_author_fax         '+30 210-7274782'
_publ_contact_author_name        'Panayotis Kyritsis'
_publ_contact_author_phone       +30-210-7274268
_publ_section_title
;
 Tetrahedral and Square Planar Ni[(SPR2)2N]2 complexes, R = Ph & iPr
 Revisited: Experimental and Theoretical Analysis of Interconversion
 Pathways, Structural Preferences, and Spin Delocalization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5079
_journal_page_last               5093
_journal_paper_doi               10.1021/ic100163g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C18 H24 K N P2 S2'
_chemical_formula_sum            'C18 H24 K N P2 S2'
_chemical_formula_weight         419.54
_chemical_name_common
;
potassium diphenyl-diisopropyl-dithio-imido-diphosphinate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.68(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.179(12)
_cell_length_b                   8.217(8)
_cell_length_c                   19.94(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2079(3)
_computing_cell_refinement
;
'DENZO,Otwinowski Z, Minor W,Methods Enzymol 276:307,1997'
;
_computing_data_reduction
;
SCALEPACK,Otwinowski Z,Minor W,Methods Enzymol 276:307,1997
;
_computing_molecular_graphics
;
graphics program "Mercury", I. J. Bruno, J. C. Cole, P. R. Edgington, 
M. K. Kessler, C. F. Macrae, P. McCabe, J. Pearson and R. Taylor,
Acta Crystallogr., B58, 389-397,2002 
graphics program "O" Jones, T. A. & Kjeldgaad, M. (1993)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       oscillation
_diffrn_radiation_source         'SYNCHROTRON, EMBL/DESY, HAMBURG BEAMLINE X13'
_diffrn_radiation_type           SYNCHROTRON
_diffrn_radiation_wavelength     0.8131
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4302
_diffrn_reflns_theta_full        31.41
_diffrn_reflns_theta_max         31.41
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1563P)^2^+0.5417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2069
_reflns_number_gt                3652
_reflns_number_total             4302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100163g_si_003_1.cif
_cod_data_source_block           LKiPrPh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315596