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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/03/2000384.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_2000384
loop_
_publ_author_name
'Staples, R. J.'
'Khan, Md. N. I.'
'Wang, S.'
'Fackler, Jnr, J. P.'
_publ_section_title
;
 Structure of trans-dicyanobis(triphenylphosphine)platinum(II)
 dimethanol solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2213
_journal_page_last               2215
_journal_paper_doi               10.1107/S0108270192003512
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C38 H30 N2 P2 Pt1,2(C1 H4 O1)'
_chemical_formula_sum            'C40 H38 N2 O2 P2 Pt'
_chemical_formula_weight         835.790
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.000(10)
_cell_angle_beta                 104.070(10)
_cell_angle_gamma                90.650(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7360(10)
_cell_length_b                   10.406(2)
_cell_length_c                   12.111(3)
_cell_volume                     877.6(3)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7103
_exptl_absorpt_coefficient_mu    4.163
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             416
_cod_data_source_file            cr0418.cif
_cod_data_source_block           cr0418a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-06-16
;
_cod_original_cell_volume        877.7(3)
_cod_original_formula_sum        'C40 H38 N2 O2 P2 Pt1'
_cod_database_code               2000384
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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
Pt .0 .0 .0 .0190(10) 0
P(1) -.08410(10) .12990(10) .17640(10) .0200(10) 0
N(1) -.0631(5) .2338(3) -.1080(3) .0490(10) 0
C(1) -.0412(4) .1489(4) -.0674(3) .0330(10) 0
C(2) -.2085(4) .0181(3) .2236(3) .0220(10) 0
C(3) -.3508(4) -.0734(3) .1341(3) .0310(10) 0
C(4) -.4562(4) -.1566(3) .1653(3) .0360(10) 0
C(5) -.4185(4) -.1503(3) .2846(3) .0360(10) 0
C(6) -.2740(4) -.0622(4) .3730(3) .0350(10) 0
C(7) -.1696(4) .0230(3) .3429(3) .0280(10) 0
C(8) -.2277(4) .2661(3) .1686(3) .0230(10) 0
C(9) -.1644(4) .3792(3) .1472(3) .0300(10) 0
C(10) -.2742(5) .4810(3) .1383(3) .0360(10) 0
C(11) -.4459(5) .4721(4) .1507(3) .0380(10) 0
C(12) -.5080(4) .3624(4) .1749(3) .0360(10) 0
C(13) -.4004(4) .2599(3) .1840(3) .0300(10) 0
C(14) .1096(4) .2151(3) .3056(3) .0230(10) 0
C(15) .2642(4) .1482(3) .3172(3) .0320(10) 0
C(16) .4103(4) .2089(4) .4176(3) .0360(10) 0
C(17) .4062(4) .3360(4) .5064(3) .0320(10) 0
C(18) .2527(5) .4021(4) .4954(3) .0430(10) 0
C(19) .1065(4) .3417(4) .3950(3) .0390(10) 0
C(30) -.1275(5) .3000(4) -.3597(4) .051(2) 0
O -.1969(3) .3779(3) -.2615(3) .0470(10) 1
H(3) -.3758 -.0789 .0509 .037 0
H(4) -.5554 -.2182 .1040 .043 0
H(5) -.4921 -.2071 .3065 .042 0
H(6) -.2463 -.0600 .4554 .041 0
H(7) -.0708 .0848 .4045 .034 0
H(9) -.0448 .3861 .1388 .036 0
H(10) -.2306 .5582 .1233 .043 0
H(11) -.5224 .5420 .1426 .046 0
H(12) -.6266 .3576 .1854 .044 0
H(13) -.4443 .1842 .2009 .035 0
H(15) .2695 .0601 .2558 .038 0
H(16) .5159 .1618 .4256 .044 0
H(17) .5089 .3780 .5749 .039 0
H(18) .2474 .4898 .5573 .051 0
H(19) .0010 .3889 .3877 .047 0
H(30a) -.1605 .3350 -.4244 .061 0
H(30b) -.1756 .2047 -.3897 .061 0
H(30c) .008 .3073 -.3318 .061 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P(1) Pt C(1) 92.20(10)
Pt P(1) C(2) 110.50(10)
C(2) P(1) C(8) 104.40(10)
C(2) P(1) C(14) 106.1(2)
Pt C(1) N(1) 178.7(3)
P(1) C(2) C(7) 122.8(2)
C(2) C(3) C(4) 120.1(3)
C(4) C(5) C(6) 120.1(4)
C(2) C(7) C(6) 119.6(3)
P(1) C(8) C(13) 121.2(3)
C(8) C(9) C(10) 120.0(3)
C(10) C(11) C(12) 120.0(3)
C(8) C(13) C(12) 120.1(4)
P(1) C(14) C(19) 122.2(2)
C(14) C(15) C(16) 119.9(3)
C(16) C(17) C(18) 119.2(3)
C(14) C(19) C(18) 121.3(3)
Pt P(1) C(8) 117.80(10)
Pt P(1) C(14) 111.90(10)
C(8) P(1) C(14) 105.30(10)
P(1) C(2) C(3) 117.3(3)
C(3) C(2) C(7) 119.9(3)
C(3) C(4) C(5) 119.9(3)
C(5) C(6) C(7) 120.3(4)
P(1) C(8) C(9) 119.7(2)
C(9) C(8) C(13) 119.1(3)
C(9) C(10) C(11) 120.4(4)
C(11) C(12) C(13) 120.5(3)
P(1) C(14) C(15) 119.1(2)
C(15) C(14) C(19) 118.7(2)
C(15) C(16) C(17) 121.0(3)
C(17) C(18) C(19) 119.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt P(1) 2.3320(10)
P(1) C(2) 1.824(4)
P(1) C(14) 1.821(3)
C(2) C(3) 1.396(4)
C(3) C(4) 1.387(6)
C(5) C(6) 1.388(4)
C(8) C(9) 1.400(5)
C(9) C(10) 1.383(5)
C(11) C(12) 1.383(6)
C(14) C(15) 1.394(4)
C(15) C(16) 1.386(4)
C(17) C(18) 1.382(5)
C(30) O 1.409(5)
Pt C(1) 1.991(4)
P(1) C(8) 1.826(3)
N(1) C(1) 1.151(6)
C(2) C(7) 1.384(5)
C(4) C(5) 1.380(6)
C(6) C(7) 1.390(6)
C(8) C(13) 1.397(5)
C(10) C(11) 1.379(6)
C(12) C(13) 1.380(5)
C(14) C(19) 1.378(4)
C(16) C(17) 1.379(4)
C(18) C(19) 1.385(4)
