#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003753.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003753
loop_
_publ_author_name
'Cao, R.'
'Jiang, F.'
'Hong, M.'
'Li, H.'
'Liu, H.'
_publ_section_title
;Bis(phenylthiolato-S)bis(tri-n-butylphosphine-P)nickel(II),
 [Ni(SPh)₂(PⁿBu₃)₂]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1552
_journal_page_last               1554
_journal_paper_doi               10.1107/S0108270194014940
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C36 H64 Ni1 P2 S2'
_chemical_formula_sum            'C36 H64 Ni P2 S2'
_chemical_formula_weight         681.70
_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_type_scat_source           IntTabIV
_cell_angle_alpha                93.23(3)
_cell_angle_beta                 96.52(3)
_cell_angle_gamma                78.22(2)
_cell_formula_units_Z            1
_cell_length_a                   10.259(3)
_cell_length_b                   12.016(4)
_cell_length_c                   8.420(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     1008.9(6)
_diffrn_measurement_device       'MSC/Rigaku AFC-5R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3750
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.6802
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'brown red'
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2788
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          2788
_reflns_number_total             3689
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk1083.cif
_cod_data_source_block           bk1083a
_cod_original_cell_volume        1008.93
_cod_original_formula_sum        'C36 H64 Ni1 P2 S2'
_cod_database_code               2003753
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Ni 0 0 0 3.19(3)
S .1380(3) -.0785(2) .2035(3) 4.25(6)
P -.0769(2) .1383(2) .1761(3) 3.42(5)
C(1) .0947(10) -.2074(7) .2421(10) 4.2(2)
C(2) -.0360(10) -.2264(8) .2016(10) 5.6(3)
C(3) -.0666(10) -.3349(9) .2301(10) 7.3(3)
C(4) .0306(10) -.4198(9) .3025(10) 8.4(4)
C(5) .160(2) -.3996(9) .3437(10) 8.1(4)
C(6) .1946(10) -.2923(8) .3145(10) 5.7(3)
C(11) -.1875(10) .2681(7) .1022(10) 4.2(2)
C(12) -.2508(10) .3530(7) .2320(10) 4.6(2)
C(13) -.3435(10) .4557(8) .1456(10) 6.1(3)
C(14) -.4056(10) .5472(9) .2710(10) 7.4(3)
C(21) -.1735(9) .0792(8) .3112(10) 4.3(2)
C(22) -.2978(9) .0431(8) .2131(10) 4.9(2)
C(23) -.3634(10) -.0238(10) .3262(10) 7.7(3)
C(24) -.4779(10) -.0721(10) .2297(20) 10.0(4)
C(31) .0507(9) .1894(7) .3201(10) 4.2(2)
C(32) .1555(10) .2317(8) .2270(10) 5.7(3)
C(33) .2664(10) .2643(10) .3455(10) 7.1(3)
C(34) .3699(10) .3053(10) .255(2) 9.6(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S Ni S 2_555 180.01(2) yes
S Ni P . 86.29(8) yes
S Ni P 2_555 93.71(8) yes
P Ni P 2_555 180.010(10) yes
Ni S C(1) . 108.4(3) yes
Ni P C(11) . 119.1(2) yes
Ni P C(21) . 108.1(3) yes
Ni P C(31) . 116.4(3) yes
C(11) P C(21) . 105.4(4) no
C(11) P C(31) . 104.4(4) no
C(21) P C(31) . 101.6(3) no
S C(1) C(2) . 121.5(6) no
S C(1) C(6) . 118.1(7) no
C(2) C(1) C(6) . 120.4(8) no
C(1) C(2) C(3) . 119.9(9) no
C(2) C(3) C(4) . 121(2) no
C(3) C(4) C(5) . 119.0(10) no
C(4) C(5) C(6) . 122(2) no
C(1) C(6) C(5) . 118.2(10) no
P C(11) C(12) . 115.9(6) no
C(11) C(12) C(13) . 108.0(6) no
C(12) C(13) C(14) . 110.4(8) no
P C(21) C(22) . 109.7(5) no
C(21) C(22) C(23) . 107.8(6) no
C(22) C(23) C(24) . 109.7(9) no
P C(31) C(32) . 110.1(5) no
C(31) C(32) C(33) . 109.8(7) no
C(32) C(33) C(34) . 110.1(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ni S 2.217(2) yes
Ni P 2.245(2) yes
S C(1) 1.754(8) yes
P C(11) 1.825(7) yes
P C(21) 1.848(8) yes
P C(31) 1.855(7) yes
C(1) C(2) 1.407(10) no
C(1) C(6) 1.40(2) no
C(2) C(3) 1.454(10) no
C(3) C(4) 1.387(10) no
C(4) C(5) 1.40(2) no
C(5) C(6) 1.449(10) no
C(11) C(12) 1.557(9) no
C(12) C(13) 1.56(2) no
C(13) C(14) 1.58(2) no
C(21) C(22) 1.56(2) no
C(22) C(23) 1.57(2) no
C(23) C(24) 1.545(10) no
C(31) C(32) 1.58(2) no
C(32) C(33) 1.524(10) no
C(33) C(34) 1.546(10) no
