#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:26:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179377 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/74/4327446.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4327446
loop_
_publ_author_name
'Laurent Barloy'
'Grégory Malaisé'
'Shailesh Ramdeehul'
'Claire Newton'
'John A. Osborn'
'Nathalie Kyritsakas'
_publ_section_title
;
 Synthesis and Structural Studies of Binuclear Platinum(II) Complexes with
 a Novel Phosphorus-Nitrogen-Phosphorus Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2902
_journal_page_last               2907
_journal_paper_doi               10.1021/ic020668+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C64 H58 Cl8 N2 O4 P4 Pt2'
_chemical_formula_sum            'C64 H58 Cl8 N2 O4 P4 Pt2'
_chemical_formula_weight         1716.89
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.81(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.311(3)
_cell_length_b                   15.927(4)
_cell_length_c                   19.080(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      18.5
_cell_volume                     3307.2(15)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_OpenMoleN_(_1997)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7855
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.693
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   psi_scan_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   5.387
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.180
_refine_ls_wR_factor_ref         0.036
_reflns_number_gt                4093
_reflns_number_total             7482
_reflns_threshold_expression     >3.0σ(I)
_cod_data_source_file            ic0206682B_2.cif
_cod_data_source_block           st660
_cod_original_cell_volume        3307(1)
_cod_database_code               4327446
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
Pt 0.86527(2) 0.12118(2) 0.75361(1) 0.03434(9) Uani ? ? Pt
CL1 1.0737(1) 0.1035(1) 0.81555(9) 0.050(1) Uani ? ? Cl
CL2 0.8262(2) 0.1428(1) 0.86686(9) 0.058(1) Uani ? ? Cl
P1 0.6664(1) 0.1352(1) 0.69878(8) 0.0355(8) Uani ? ? P
C1 0.6249(5) 0.2392(4) 0.6657(3) 0.043(3) Uani ? ? C
C2 0.5729(7) 0.2581(4) 0.5928(3) 0.049(4) Uani ? ? C
C3 0.5369(8) 0.3410(5) 0.5717(4) 0.067(5) Uani ? ? C
C4 0.5555(8) 0.4028(5) 0.6235(5) 0.065(5) Uani ? ? C
C5 0.6084(7) 0.3865(4) 0.6946(4) 0.058(4) Uani ? ? C
C6 0.6425(7) 0.3041(5) 0.7162(4) 0.054(4) Uani ? ? C
C7 0.5614(5) 0.1078(4) 0.7518(3) 0.039(3) Uani ? ? C
C8 0.5779(6) 0.0318(5) 0.7882(4) 0.050(4) Uani ? ? C
C9 0.4926(7) 0.0038(5) 0.8220(4) 0.069(5) Uani ? ? C
C10 0.3879(7) 0.0508(6) 0.8183(4) 0.070(5) Uani ? ? C
C11 0.3703(6) 0.1248(5) 0.7826(4) 0.063(4) Uani ? ? C
C12 0.4579(6) 0.1549(5) 0.7496(4) 0.048(4) Uani ? ? C
O1 0.6234(4) 0.0718(3) 0.6305(2) 0.041(2) Uani ? ? O
C13 0.4969(6) 0.0618(4) 0.5917(3) 0.041(3) Uani ? ? C
C14 0.4566(6) -0.0281(4) 0.5904(3) 0.040(3) Uani ? ? C
C15 0.5292(6) -0.0922(4) 0.6286(4) 0.047(4) Uani ? ? C
C16 0.4803(7) -0.1723(4) 0.6230(4) 0.054(4) Uani ? ? C
C17 0.3618(7) -0.1858(4) 0.5798(4) 0.050(4) Uani ? ? C
C18 0.2987(5) -0.1186(4) 0.5433(3) 0.041(3) Uani ? ? C
N 0.3423(5) -0.0404(3) 0.5481(3) 0.038(3) Uani ? ? n
O2 0.1857(3) -0.1302(3) 0.4189(2) 0.040(2) Uani ? ? O
C19 0.1715(6) -0.1292(5) 0.4923(3) 0.045(3) Uani ? ? C
P2 0.9224(1) 0.1053(1) 0.65163(9) 0.0383(8) Uani ? ? P
C20 -0.0497(6) -0.1696(5) 0.3547(4) 0.045(4) Uani ? ? C
C21 -0.0665(7) -0.2461(5) 0.3197(4) 0.061(4) Uani ? ? C
C22 -0.1586(8) -0.3006(5) 0.3284(5) 0.075(6) Uani ? ? C
C23 -0.2294(8) -0.2799(6) 0.3730(6) 0.092(6) Uani ? ? C
C24 -0.2141(7) -0.2059(7) 0.4073(4) 0.082(5) Uani ? ? C
C25 -0.1238(7) -0.1483(6) 0.4000(4) 0.066(5) Uani ? ? C
C26 0.0419(6) 0.0022(5) 0.3623(4) 0.051(4) Uani ? ? C
C27 -0.0768(8) 0.0344(6) 0.3335(4) 0.077(5) Uani ? ? C
C28 -0.0908(9) 0.1226(6) 0.3410(4) 0.093(6) Uani ? ? C
C29 0.003(1) 0.1716(6) 0.3754(5) 0.097(6) Uani ? ? C
C30 0.117(1) 0.1405(5) 0.4027(4) 0.079(6) Uani ? ? C
C31 0.1361(8) 0.0558(5) 0.3966(4) 0.061(5) Uani ? ? C
C32 0.250(1) 0.0322(9) 0.0074(6) 0.126(9) Uani ? ? C
CL3 0.3435(4) 0.1286(2) 0.0211(2) 0.157(3) Uani ? ? Cl
CL4 0.3200(4) -0.0450(2) -0.0150(2) 0.154(3) Uani ? ? Cl
H1 0.5616 0.2150 0.5571 0.0642 Uiso calc C2 H
H2 0.5000 0.3540 0.5219 0.0889 Uiso calc C3 H
H3 0.5305 0.4586 0.6091 0.0886 Uiso calc C4 H
H4 0.6224 0.4305 0.7295 0.0763 Uiso calc C5 H
H5 0.6784 0.2922 0.7662 0.0690 Uiso calc C6 H
H6 0.6486 -0.0012 0.7897 0.0694 Uiso calc C8 H
H7 0.5054 -0.0478 0.8480 0.0912 Uiso calc C9 H
H8 0.3283 0.0308 0.8411 0.0971 Uiso calc C10 H
H9 0.2981 0.1565 0.7798 0.0823 Uiso calc C11 H
H10 0.4464 0.2077 0.7256 0.0640 Uiso calc C12 H
H11 0.4852 0.0806 0.5431 0.0564 Uiso calc C13 H
H12 0.4482 0.0948 0.6147 0.0564 Uiso calc C13 H
H13 0.6103 -0.0814 0.6579 0.0654 Uiso calc C15 H
H14 0.5276 -0.2177 0.6484 0.0769 Uiso calc C16 H
H15 0.3256 -0.2400 0.5756 0.0683 Uiso calc C17 H
H16 0.1205 -0.0836 0.4978 0.0605 Uiso calc C19 H
H17 0.1362 -0.1804 0.5022 0.0605 Uiso calc C19 H
H18 1.0156 0.2618 0.7103 0.0815 Uiso calc ? H
H19 1.1716 0.3525 0.6970 0.1080 Uiso calc ? H
H20 1.2898 0.3180 0.6202 0.1339 Uiso calc ? H
H21 1.2656 0.1917 0.5626 0.1191 Uiso calc ? H
H22 1.1134 0.0962 0.5749 0.0948 Uiso calc ? H
H23 1.1441 0.0005 0.6898 0.0985 Uiso calc ? H
H24 1.1692 -0.1472 0.6791 0.1247 Uiso calc ? H
H25 1.0112 -0.2298 0.6192 0.1384 Uiso calc ? H
H26 0.8169 -0.1764 0.5743 0.1156 Uiso calc ? H
H27 0.7839 -0.0336 0.5834 0.0825 Uiso calc ? H
H28 0.1768 0.0419 -0.0300 0.1849 Uiso calc C32 H
H29 0.2307 0.0191 0.0515 0.1849 Uiso calc C32 H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1
H 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
Cl 0.132 0.159 International_Tables_Vol_IV_Table_2.3.1
N 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1
O 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1
P 0.090 0.095 International_Tables_Vol_IV_Table_2.3.1
Pt -2.352 8.388 International_Tables_Vol_IV_Table_2.3.1
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 5 -4
4 6 -3
2 7 -1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
CL1 Pt CL2 88.24(7) . .
CL1 Pt P1 177.67(7) . .
CL1 Pt P2 86.31(6) . .
CL2 Pt P1 89.89(6) . .
CL2 Pt P2 173.96(6) . .
P1 Pt P2 95.62(6) . .
C1 P1 C7 105.7(3) . .
C1 P1 O1 107.6(3) . .
C7 P1 O1 101.6(3) . .
P1 C1 C2 123.6(5) . .
P1 C1 C6 118.0(6) . .
C2 C1 C6 118.4(7) . .
C1 C2 C3 120.0(7) . .
C2 C3 C4 119.4(8) . .
C3 C4 C5 121.7(8) . .
C4 C5 C6 119.2(7) . .
C1 C6 C5 121.2(7) . .
P1 C7 C8 118.2(5) . .
P1 C7 C12 122.1(5) . .
C8 C7 C12 119.3(6) . .
C7 C8 C9 120.3(7) . .
C8 C9 C10 120.0(8) . .
C9 C10 C11 120.2(8) . .
C10 C11 C12 120.2(8) . .
C7 C12 C11 120.0(7) . .
P1 O1 C13 121.7(4) . .
O1 C13 C14 111.8(5) . .
C13 C14 C15 124.0(6) . .
C13 C14 N 112.9(6) . .
C15 C14 N 123.1(6) . .
C14 C15 C16 118.1(7) . .
C15 C16 C17 119.4(7) . .
C16 C17 C18 117.9(7) . .
C17 C18 N 124.3(6) . .
C17 C18 C19 121.0(7) . .
N C18 C19 114.7(6) . .
C14 N C18 117.2(6) . .
C19 O2 P2 123.2(4) . 3_656
C18 C19 O2 106.6(5) . .
O2 P2 C20 104.2(3) 3_656 3_656
O2 P2 C26 105.2(3) 3_656 3_656
C20 P2 C26 108.5(4) 3_656 3_656
P2 C20 C21 118.6(6) 3_656 .
P2 C20 C25 121.9(7) 3_656 .
C21 C20 C25 119.2(7) . .
C20 C21 C22 120.0(9) . .
C21 C22 C23 120(1) . .
C22 C23 C24 120(1) . .
C23 C24 C25 121(1) . .
C20 C25 C24 118.4(9) . .
P2 C26 C27 121.4(7) 3_656 .
P2 C26 C31 118.9(6) 3_656 .
C27 C26 C31 119.4(8) . .
C26 C27 C28 116(1) . .
C27 C28 C29 122(1) . .
C28 C29 C30 121(1) . .
C29 C30 C31 119(1) . .
C26 C31 C30 121.8(9) . .
CL3 C32 CL4 112.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt CL1 2.348(2) .
Pt CL2 2.346(2) .
Pt P1 2.219(2) .
Pt P2 2.226(2) .
P1 C1 1.790(7) .
P1 C7 1.811(7) .
P1 O1 1.615(4) .
C1 C2 1.387(9) .
C1 C6 1.39(1) .
C2 C3 1.41(1) .
C3 C4 1.37(1) .
C4 C5 1.35(1) .
C5 C6 1.40(1) .
C7 C8 1.38(1) .
C7 C12 1.381(9) .
C8 C9 1.37(1) .
C9 C10 1.39(1) .
C10 C11 1.35(1) .
C11 C12 1.40(1) .
O1 C13 1.429(7) .
C13 C14 1.501(9) .
C14 C15 1.386(9) .
C14 N 1.338(8) .
C15 C16 1.38(1) .
C16 C17 1.39(1) .
C17 C18 1.37(1) .
C18 N 1.334(8) .
C18 C19 1.511(9) .
O2 C19 1.452(7) .
O2 P2 1.602(4) 3_656
P2 C20 1.798(7) 3_656
P2 C26 1.796(8) 3_656
C20 C21 1.38(1) .
C20 C25 1.40(1) .
C21 C22 1.40(1) .
C22 C23 1.36(2) .
C23 C24 1.34(2) .
C24 C25 1.41(1) .
C26 C27 1.40(1) .
C26 C31 1.38(1) .
C27 C28 1.42(1) .
C28 C29 1.34(2) .
C29 C30 1.35(2) .
C30 C31 1.38(1) .
C32 CL3 1.84(2) .
C32 CL4 1.58(1) .
