#------------------------------------------------------------------------------
#$Date: 2017-07-07 00:26:14 +0300 (Fri, 07 Jul 2017) $
#$Revision: 198524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/56/2005649.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_2005649
loop_
_publ_author_name
'Su, W.'
'Hong, M.'
'Zhou, Z.'
'Xue, F.'
'Liu, H.'
'Mak, T. C. W.'
_publ_section_title
;[1,3-Bis(diphenylphosphino)propane-P,P'](1,3-propanedithiolato-S,S')palladium(II)
 Acetonitrile Solvate, [Pd{Ph₂P(CH₂)₃PPh₂}(SC₃H₆S)].CH₃CN
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2691
_journal_page_last               2693
_journal_paper_doi               10.1107/S0108270196008670
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pd (C3 H6 S2) (C27 H26 P2)] , C H3 C N'
_chemical_formula_moiety         'C32 H35 N1 P2 Pd1 S2'
_chemical_formula_sum            'C32 H35 N P2 Pd S2'
_chemical_formula_weight         666.1
_chemical_name_systematic
;
[1,2-Bis(diphenylphosphino)propane](1,3-propanedithiolate)palladium(II),
[Pd{Ph₂P(CH₂)₃PPh₂}(SC₃H₆S)].CH₃CN
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 98.49(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.113(2)
_cell_length_b                   16.951(3)
_cell_length_c                   18.015(4)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     3054.4(11)
_computing_cell_refinement       'Rigaku RAXISII software'
_computing_data_collection       'Rigaku RAXISII software (Sato et al., 1992)'
_computing_data_reduction        'Rigaku RAXISII software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'GCIF (local program)'
_computing_structure_refinement  'LSFM SHELXTL-Plus'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1987)'
_diffrn_measurement_device       'Rigaku R-axis II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5686
_diffrn_reflns_theta_max         22.5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.73
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3863
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)] + 0.00484F²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          3863
_reflns_number_total             5361
_reflns_observed_criterion       refl_observed_if_F_>4_sigma(F)
_cod_data_source_file            kh1111.cif
_cod_data_source_block           PDDPPP
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-06

 Changing the space group from '-C 2y' to '-P 2ybc' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)] + 0.00484F^2^'
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^(F)] +
0.00484F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3054.6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H35 N1 P2 Pd1 S2'
_cod_database_code               2005649
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Pd(1) .1350(1) .0129(1) .2127(1) .044(1) 0
P(1) .0539(1) .0077(1) .3249(1) .050(1) 0
P(2) .0401(1) -.1071(1) .1757(1) .050(1) 0
S(1) .2282(2) .0132(1) .1028(1) .065(1) 0
S(2) .2192(1) .1372(1) .2503(1) .067(1) 0
C(1) .0523(5) -.1791(3) .2516(2) .057(2) 0
C(2) -.0154(5) -.1549(3) .3178(3) .062(2) 0
C(3) .0580(5) -.0907(3) .3672(2) .058(2) 0
C(4) .3794(7) .0741(4) .1249(4) .045(2) 0
C(5) .3598(6) .1587(3) .1277(3) .089(3) 0
C(6) .2380(8) .1859(5) .1593(4) .055(2) 0
C(11) .1054(5) -.1572(3) .0991(3) .055(2) 0
C(12) .0556(5) -.1363(3) .0255(3) .068(2) 0
C(13) .1124(6) -.1702(4) -.0333(3) .082(2) 0
C(14) .2145(7) -.2227(4) -.0202(4) .096(3) 0
C(15) .2631(7) -.2433(4) .0525(4) .095(3) 0
C(16) .2098(5) -.2103(3) .1127(3) .078(2) 0
C(21) -.1383(4) -.1024(3) .1408(3) .054(2) 0
C(22) -.1925(5) -.0315(3) .1140(3) .068(2) 0
C(23) -.3265(6) -.0267(4) .0840(3) .089(3) 0
C(24) -.4064(6) -.0931(4) .0806(3) .093(3) 0
C(25) -.3511(6) -.1630(4) .1067(3) .089(3) 0
C(26) -.2179(5) -.1686(3) .1365(3) .070(2) 0
C(31) -.1178(5) .0417(3) .3205(3) .059(2) 0
C(32) -.1999(5) .0194(4) .3719(3) .079(2) 0
C(33) -.3274(6) .0488(4) .3674(4) .098(3) 0
C(34) -.3759(6) .1004(4) .3101(4) .095(3) 0
C(35) -.2958(5) .1243(4) .2598(3) .080(2) 0
C(36) -.1670(5) .0946(3) .2648(3) .068(2) 0
C(41) .1478(4) .0654(3) .4009(2) .054(2) 0
C(42) .0908(5) .1282(3) .4347(2) .058(2) 0
C(43) .1671(6) .1714(3) .4899(3) .069(2) 0
C(44) .2981(6) .1530(3) .5124(3) .075(2) 0
C(45) .3554(5) .0922(3) .4792(3) .076(2) 0
C(46) .2810(5) .0476(3) .4234(3) .066(2) 0
N(1) .3955(6) .8426(5) .3594(4) .127(3) 0
C(7) .4370(6) .8663(4) .3112(4) .085(3) 0
C(8) .4889(9) .8975(6) .2484(4) .145(4) 3
H(1A) .1454 -.1870 .2698 .080 0
H(1B) .0162 -.2285 .2321 .080 0
H(2A) -.0246 -.2003 .3485 .080 0
H(2B) -.1036 -.1368 .2982 .080 0
H(3A) .0185 -.0869 .4123 .080 0
H(3B) .1496 -.1062 .3812 .080 0
H(4A) .4365 .0627 .0882 .080 0
H(4B) .4262 .0584 .1729 .080 0
H(5A) .3540 .1783 .0773 .080 0
H(5B) .4371 .1823 .1566 .080 0
H(6A) .2424 .2419 .1671 .080 0
H(6B) .1593 .1745 .1241 .080 0
H(12A) -.0156 -.0986 .0155 .080 0
H(13A) .0790 -.1551 -.0839 .080 0
H(14A) .2509 -.2454 -.0616 .080 0
H(15A) .3338 -.2814 .0617 .080 0
H(16A) .2459 -.2232 .1635 .080 0
H(22A) -.1370 .0146 .1160 .080 0
H(23A) -.3651 .0221 .0641 .080 0
H(24A) -.5002 -.0904 .0618 .080 0
H(25A) -.4072 -.2088 .1041 .080 0
H(26A) -.1805 -.2188 .1530 .080 0
H(32A) -.1684 -.0178 .4108 .080 0
H(33A) -.3818 .0360 .4051 .080 0
H(34A) -.4674 .1174 .3046 .080 0
H(35A) -.3281 .1632 .2227 .080 0
H(36A) -.1123 .1098 .2280 .080 0
H(42A) -.0014 .1415 .4191 .080 0
H(43A) .1283 .2151 .5128 .080 0
H(44A) .3498 .1819 .5524 .080 0
H(45A) .4485 .0804 .4937 .080 0
H(46A) .3216 .0049 .4001 .080 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P(1) Pd(1) P(2) 91.90(10) yes
P(1) Pd(1) S(1) 176.30(10) yes
P(2) Pd(1) S(1) 87.60(10) yes
P(1) Pd(1) S(2) 86.70(10) yes
P(2) Pd(1) S(2) 176.80(10) yes
S(1) Pd(1) S(2) 94.00(10) yes
Pd(1) P(1) C(3) 114.4(2) yes
Pd(1) P(1) C(31) 114.4(2) yes
C(3) P(1) C(31) 105.7(2) yes
Pd(1) P(1) C(41) 115.2(2) yes
C(3) P(1) C(41) 101.4(2) yes
C(31) P(1) C(41) 104.4(2) yes
Pd(1) P(2) C(1) 113.20(10) yes
Pd(1) P(2) C(11) 116.6(2) yes
C(1) P(2) C(11) 105.2(2) yes
Pd(1) P(2) C(21) 114.2(2) yes
C(1) P(2) C(21) 104.0(2) yes
C(11) P(2) C(21) 102.1(2) yes
Pd(1) S(1) C(4) 104.2(2) yes
Pd(1) S(2) C(6) 102.9(2) yes
P(2) C(1) C(2) 114.9(3) yes
C(1) C(2) C(3) 114.4(4) yes
P(1) C(3) C(2) 115.3(3) yes
S(1) C(4) C(5) 116.7(5) yes
C(4) C(5) C(6) 116.1(6) yes
S(2) C(6) C(5) 113.0(5) yes
P(2) C(11) C(12) 118.7(4) no
P(2) C(11) C(16) 121.5(4) no
C(12) C(11) C(16) 119.6(5) no
C(11) C(12) C(13) 119.0(5) no
C(12) C(13) C(14) 121.6(6) no
C(13) C(14) C(15) 119.3(7) no
C(14) C(15) C(16) 120.8(6) no
C(11) C(16) C(15) 119.7(5) no
P(2) C(21) C(22) 118.7(4) no
P(2) C(21) C(26) 121.6(4) no
C(22) C(21) C(26) 119.5(4) no
C(21) C(22) C(23) 120.3(5) no
C(22) C(23) C(24) 120.0(6) no
C(23) C(24) C(25) 119.0(6) no
C(24) C(25) C(26) 121.5(6) no
C(21) C(26) C(25) 119.7(5) no
P(1) C(31) C(32) 123.1(4) no
P(1) C(31) C(36) 118.5(4) no
C(32) C(31) C(36) 118.4(5) no
C(31) C(32) C(33) 120.7(5) no
C(32) C(33) C(34) 120.0(6) no
C(33) C(34) C(35) 120.2(6) no
C(34) C(35) C(36) 119.5(5) no
C(31) C(36) C(35) 121.1(5) no
P(1) C(41) C(42) 122.2(3) no
P(1) C(41) C(46) 118.6(4) no
C(42) C(41) C(46) 119.2(4) no
C(41) C(42) C(43) 119.9(4) no
C(42) C(43) C(44) 120.7(5) no
C(43) C(44) C(45) 120.0(5) no
C(44) C(45) C(46) 120.6(5) no
C(41) C(46) C(45) 119.7(5) no
N(1) C(7) C(8) 179.1(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) P(1) 2.2920(10) yes
Pd(1) P(2) 2.3050(10) yes
Pd(1) S(1) 2.316(2) yes
Pd(1) S(2) 2.3350(10) yes
P(1) C(3) 1.831(5) yes
P(1) C(31) 1.821(5) yes
P(1) C(41) 1.831(4) yes
P(2) C(1) 1.824(5) yes
P(2) C(11) 1.825(5) yes
P(2) C(21) 1.823(5) yes
S(1) C(4) 1.839(7) yes
S(2) C(6) 1.870(8) yes
C(1) C(2) 1.516(7) yes
C(2) C(3) 1.527(6) yes
C(4) C(5) 1.450(9) yes
C(5) C(6) 1.503(11) no
C(11) C(12) 1.393(7) no
C(11) C(16) 1.381(7) no
C(12) C(13) 1.400(8) no
C(13) C(14) 1.356(9) no
C(14) C(15) 1.374(10) no
C(15) C(16) 1.398(10) no
C(21) C(22) 1.378(7) no
C(21) C(26) 1.377(7) no
C(22) C(23) 1.385(8) no
C(23) C(24) 1.382(10) no
C(24) C(25) 1.364(10) no
C(25) C(26) 1.378(8) no
C(31) C(32) 1.385(8) no
C(31) C(36) 1.381(7) no
C(32) C(33) 1.374(8) no
C(33) C(34) 1.385(10) no
C(34) C(35) 1.363(9) no
C(35) C(36) 1.388(8) no
C(41) C(42) 1.393(7) no
C(41) C(46) 1.381(6) no
C(42) C(43) 1.376(6) no
C(43) C(44) 1.363(8) no
C(44) C(45) 1.362(8) no
C(45) C(46) 1.388(7) no
N(1) C(7) 1.094(10) no
C(7) C(8) 1.419(11) no
