#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001140.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_2001140
loop_
_publ_author_name
'Rath, N. P.'
'Fallis, K. A.'
'Anderson, G. K.'
_publ_section_title
;
 Structure of trans-aquadichloro(triphenylphosphine)platinum(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2079
_journal_page_last               2081
_journal_paper_doi               10.1107/S0108270193005189
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H17 Cl2 O P Pt'
_chemical_formula_weight         546.3
_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                101.82(2)
_cell_angle_beta                 93.01(2)
_cell_angle_gamma                108.36(2)
_cell_formula_units_Z            4
_cell_length_a                   9.355(2)
_cell_length_b                   14.678(2)
_cell_length_c                   14.685(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.5
_cell_volume                     1858.3(8)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11670
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.925
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.4224
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.56
_refine_diff_density_min         2.95
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5786
_refine_ls_R_factor_obs          0.0713
_refine_ls_shift/esd_max         0.044
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²F + 0.0035F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0884
_reflns_number_observed          5786
_reflns_number_total             10824
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            st1054.cif
_cod_data_source_block           st1054_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^F + 0.0035F^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 +
0.0035F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1858.1(7)
_cod_database_code               2001140
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_U_iso_or_equiv
Pt(1) .20350(10) .10380(10) .19300(10) .0300(10)
Pt(2) .61680(10) .31850(10) .13210(10) .0360(10)
Cl(1) .1427(4) .2130(3) .3085(3) .0330(10)
Cl(2) .2328(4) -.0106(3) .0632(3) .0340(10)
Cl(3) .4111(5) .3093(3) .0299(3) .0350(10)
Cl(4) .8265(4) .3066(3) .2170(4) .045(2)
P(1) .3216(4) .0561(3) .3015(3) .0290(10)
P(2) .6547(4) .4770(3) .2020(3) .0300(10)
O(1) .1015(19) .1589(13) .0943(12) .090(9)
O(2) .5788(16) .1679(11) .0662(12) .070(7)
C(1) .4643(17) .0040(11) .2598(11) .032(6)
C(2) .6136(19) .0609(13) .2703(15) .055(8)
C(3) .723(2) .0250(14) .2325(17) .062(9)
C(4) .682(3) -.0740(18) .1836(17) .064(11)
C(5) .530(3) -.1353(16) .1767(17) .067(10)
C(6) .422(2) -.0949(12) .2147(15) .050(7)
C(7) .1927(17) -.0346(11) .3515(12) .035(6)
C(8) .239(2) -.0920(15) .4019(17) .061(10)
C(9) .142(3) -.1525(18) .4444(17) .074(12)
C(10) -.007(3) -.1596(14) .4431(17) .075(11)
C(11) -.061(2) -.1011(16) .3926(17) .062(10)
C(12) .0419(19) -.0386(14) .3466(14) .047(7)
C(13) .4249(15) .1573(10) .4001(10) .028(5)
C(14) .4186(19) .1503(13) .4921(12) .041(7)
C(15) .501(2) .2249(16) .5640(14) .050(8)
C(16) .599(2) .3095(15) .5472(13) .047(7)
C(17) .6069(19) .3221(12) .4597(15) .048(7)
C(18) .5162(18) .2435(11) .3840(13) .040(6)
C(19) .4786(16) .5042(12) .1995(11) .032(6)
C(20) .3532(18) .4416(14) .2338(13) .043(7)
C(21) .2192(18) .4638(16) .2360(14) .055(8)
C(22) .2087(18) .5466(16) .2060(13) .050(8)
C(23) .325(2) .6039(14) .1733(16) .055(9)
C(24) .461(2) .5831(14) .1688(13) .046(7)
C(25) .7321(17) .5200(12) .3225(12) .035(6)
C(26) .8857(19) .5327(13) .3496(13) .041(7)
C(27) .955(2) .5723(13) .4393(13) .044(7)
C(28) .870(2) .6001(13) .5089(14) .055(8)
C(29) .720(2) .5910(15) .4845(13) .051(9)
C(30) .6511(17) .5522(12) .3958(12) .034(6)
C(31) .7883(16) .5659(11) .1490(11) .032(5)
C(32) .8242(17) .5387(14) .0613(13) .042(7)
C(33) .929(2) .6077(14) .0205(14) .052(8)
C(34) .991(2) .7015(16) .0694(14) .052(8)
C(35) .953(2) .7295(13) .1577(15) .055(8)
C(36) .852(2) .6650(13) .1967(13) .045(7)
H(1A) .0758 .2063 .1238 ?
H(1AA) .0279 .1101 .0611 ?
H(2A) .4999 .1462 .0262 ?
H(2AA) .5668 .1342 .1077 ?
H(2B) .6427 .1287 .3039 ?
H(3A) .8273 .0674 .2410 ?
H(4A) .7564 -.0992 .1551 ?
H(5A) .5002 -.2041 .1464 ?
H(6A) .3183 -.1361 .2094 ?
H(8A) .3437 -.0876 .4067 ?
H(9A) .1790 -.1928 .4769 ?
H(10A) -.0747 -.2026 .4752 ?
H(11A) -.1653 -.1043 .3901 ?
H(12A) .0076 .0006 .3114 ?
H(14A) .3541 .0899 .5044 ?
H(15A) .4904 .2187 .6274 ?
H(16A) .6625 .3606 .5983 ?
H(17A) .6725 .3822 .4478 ?
H(18A) .5187 .2517 .3208 ?
H(20A) .3620 .3861 .2557 ?
H(21A) .1329 .4220 .2576 ?
H(22A) .1165 .5622 .2092 ?
H(23A) .3161 .6601 .1529 ?
H(24A) .5436 .6244 .1439 ?
H(26A) .9437 .5121 .3024 ?
H(27A) 1.0603 .5810 .4545 ?
H(28A) .9152 .6252 .5730 ?
H(29A) .6631 .6130 .5319 ?
H(30A) .5469 .5462 .3809 ?
H(32A) .7786 .4715 .0264 ?
H(33A) .9534 .5874 -.0414 ?
H(34A) 1.0632 .7490 .0437 ?
H(35A) .9990 .7967 .1923 ?
H(36A) .8242 .6873 .2570 ?
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
Cl(1) Pt(1) Cl(2) 172.0(4) yes
Cl(2) Pt(1) P(1) 96.0(2) yes
Cl(2) Pt(1) O(1) 86.4(5) yes
Cl(3) Pt(2) Cl(4) 171.0(4) yes
Cl(4) Pt(2) P(2) 96.20(10) yes
Cl(4) Pt(2) O(2) 84.8(4) yes
Pt(1) P(1) C(1) 114.5(6) yes
C(1) P(1) C(7) 106.3(8) yes
C(1) P(1) C(13) 103.7(7) yes
Pt(2) P(2) C(19) 111.9(5) yes
C(19) P(2) C(25) 103.5(8) yes
C(19) P(2) C(31) 107.2(8) yes
P(1) C(1) C(2) 121.2(13) no
C(2) C(1) C(6) 118.8(17) no
C(2) C(3) C(4) 119.6(18) no
C(4) C(5) C(6) 119.5(19) no
P(1) C(7) C(8) 123.3(14) no
C(8) C(7) C(12) 118.9(17) no
C(8) C(9) C(10) 122.(3) no
C(10) C(11) C(12) 119.(2) no
P(1) C(13) C(14) 122.9(11) no
C(14) C(13) C(18) 117.5(13) no
C(14) C(15) C(16) 120.4(19) no
C(16) C(17) C(18) 118.6(16) no
P(2) C(19) C(20) 117.8(15) no
C(20) C(19) C(24) 118.7(16) no
C(20) C(21) C(22) 120.3(17) no
C(22) C(23) C(24) 121.(2) no
P(2) C(25) C(26) 120.1(13) no
C(26) C(25) C(30) 116.0(14) no
C(26) C(27) C(28) 118.7(18) no
C(28) C(29) C(30) 121.5(18) no
P(2) C(31) C(32) 121.4(11) no
C(32) C(31) C(36) 118.0(15) no
C(32) C(33) C(34) 119.0(18) no
C(34) C(35) C(36) 121.8(16) yes
Cl(1) Pt(1) P(1) 90.7(2) yes
Cl(1) Pt(1) O(1) 87.2(5) yes
P(1) Pt(1) O(1) 176.1(4) yes
Cl(3) Pt(2) P(2) 92.2(2) yes
Cl(3) Pt(2) O(2) 86.9(5) yes
P(2) Pt(2) O(2) 178.6(4) yes
Pt(1) P(1) C(7) 112.8(6) yes
Pt(1) P(1) C(13) 113.0(6) yes
C(7) P(1) C(13) 105.7(7) yes
Pt(2) P(2) C(25) 118.0(6) yes
Pt(2) P(2) C(31) 113.5(5) yes
C(25) P(2) C(31) 101.5(7) no
P(1) C(1) C(6) 120.0(12) no
C(1) C(2) C(3) 122.5(16) no
C(3) C(4) C(5) 119.(2) no
C(1) C(6) C(5) 120.8(15) no
P(1) C(7) C(12) 117.4(15) no
C(7) C(8) C(9) 122.(2) no
C(9) C(10) C(11) 119.6(12) no
C(13) C(14) C(15) 121.9(16) no
C(15) C(16) C(17) 120.6(15) no
C(13) C(18) C(17) 121.0(17) no
P(2) C(19) C(24) 123.4(12) no
C(19) C(20) C(21) 118.6(19) no
C(21) C(22) C(23) 120.7(19) no
C(19) C(24) C(23) 121.0(17) no
P(2) C(25) C(30) 123.6(13) no
C(25) C(26) C(27) 123.1(18) no
C(27) C(28) C(29) 119.7(17) no
C(25) C(30) C(29) 120.9(16) no
P(2) C(31) C(36) 120.6(13) no
C(31) C(32) C(33) 121.3(15) no
C(33) C(34) C(35) 119.7(19) no
C(31) C(36) C(35) 120.1(17) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt(1) Cl(1) 2.308(4) yes
Pt(1) P(1) 2.238(5) yes
Pt(2) Cl(3) 2.341(4) yes
Pt(2) P(2) 2.251(4) yes
P(1) C(1) 1.811(18) yes
P(1) C(13) 1.818(12) yes
P(2) C(25) 1.782(17) yes
C(1) C(2) 1.36(2) no
C(2) C(3) 1.39(3) no
C(4) C(5) 1.41(3) no
C(7) C(8) 1.38(3) no
C(8) C(9) 1.33(3) no
C(10) C(11) 1.43(4) no
C(13) C(14) 1.38(2) no
C(14) C(15) 1.35(2) no
C(16) C(17) 1.34(3) no
C(19) C(20) 1.43(2) no
C(20) C(21) 1.39(3) no
C(22) C(23) 1.33(3) no
C(25) C(26) 1.41(2) no
C(26) C(27) 1.36(2) no
C(28) C(29) 1.39(3) no
C(31) C(32) 1.36(3) no
C(32) C(33) 1.42(3) no
C(34) C(35) 1.38(3) no
Pt(1) Cl(2) 2.359(4) yes
Pt(1) O(1) 2.12(2) yes
Pt(2) Cl(4) 2.344(5) yes
Pt(2) O(2) 2.129(15) yes
P(1) C(7) 1.802(16) yes
P(2) C(19) 1.813(17) yes
P(2) C(31) 1.833(16) yes
C(1) C(6) 1.39(2) no
C(3) C(4) 1.40(3) no
C(5) C(6) 1.41(3) no
C(7) C(12) 1.39(3) no
C(9) C(10) 1.37(4) no
C(11) C(12) 1.41(3) no
C(13) C(18) 1.36(2) no
C(15) C(16) 1.37(3) no
C(17) C(18) 1.43(2) no
C(19) C(24) 1.38(3) no
C(21) C(22) 1.40(4) no
C(23) C(24) 1.40(3) no
C(25) C(30) 1.43(2) no
C(27) C(28) 1.40(3) no
C(29) C(30) 1.35(2) no
C(31) C(36) 1.40(2) no
C(33) C(34) 1.34(3) no
C(35) C(36) 1.35(3) no
