#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/03/4310363.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_4310363
loop_
_publ_author_name
'Katherine N. Crowder'
'Stephanie J. Garcia'
'Rebekah L. Burr'
'J. Micah North'
'Mike H. Wilson'
'Brian L. Conley'
'Phillip E. Fanwick'
'Peter S. White'
'Karl D. Sienerth'
'Robert M. Granger'
_publ_contact_author
;
     P.E. Fanwick
     Department of Chemistry
     Purdue University
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       fanwick@.xray.chem.purdue.edu
_publ_contact_author_fax         '(317) 494 0239'
_publ_contact_author_phone       '(317) 494 4572'
_publ_section_title
;
 Synthesis of Pt(dpk)Cl4 and the Reversible Hydration to
 Pt(dpk-O-OH)Cl3.H-phenCl: X-ray, Spectroscopic, and Electrochemical
 Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              72
_journal_page_last               78
_journal_paper_doi               10.1021/ic035102f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C23 H18 Cl4 N4 O2 Pt'
_chemical_formula_weight         719.33
_chemical_name_systematic        ' ?'
_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           International_Tables_for_Xray_Crystallography
_audit_creation_date             14-03-96
_audit_creation_method           from_MolEN_master_file_using_cif_in
_cell_angle_alpha                100.346(12)
_cell_angle_beta                 95.190(10)
_cell_angle_gamma                115.117(13)
_cell_formula_units_Z            2
_cell_length_a                   8.2320(11)
_cell_length_b                   8.7139(14)
_cell_length_c                   19.097(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      21
_cell_measurement_theta_min      19
_cell_volume                     1198.6(3)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      295
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       Enraf_Nonius_CAD4
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6061
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.68
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.393
_exptl_absorpt_correction_T_max  0.3752
_exptl_absorpt_correction_T_min  0.2458
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.99
_exptl_crystal_description       plate
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.91
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.190
_refine_ls_hydrogen_treatment
;
Chemically significant hydrogens refined isotropically
Others not refined, U=1.3*Ueq of bonding atom
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4767
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo²/ (σ²(Fo²) + 0.0016 Fo⁴)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          4767
_reflns_number_total             5669
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic035102fsi20030917_050934.cif
_cod_data_source_block           DPKPHE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1198.6(7)
_cod_original_formula_sum        'C23 H18 Cl4 N4 O2 Pt1'
_cod_database_code               4310363
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
_atom_site_thermal_displace_type
_atom_site_calc_flag
Pt 0.59436(2) 0.81849(2) 0.351733(10) 0.02863(4) Uani ?
Cl(1) 0.41952(16) 0.96800(15) 0.35791(7) 0.0428(3) Uani ?
Cl(2) 0.76400(19) 0.97499(16) 0.27705(8) 0.0504(4) Uani ?
Cl(3) 0.80018(18) 1.01741(18) 0.45431(8) 0.0500(4) Uani ?
Cl(10) 0.4136(2) 0.28688(17) 0.11000(8) 0.0581(4) Uani ?
O(1) 0.4134(4) 0.6217(4) 0.27035(17) 0.0334(9) Uani ?
O(2) 0.2820(5) 0.3200(4) 0.24833(18) 0.0399(10) Uani ?
N(12) 0.7235(5) 0.6645(5) 0.3387(2) 0.0337(11) Uani ?
N(22) 0.4366(5) 0.6548(5) 0.4088(2) 0.0306(10) Uani ?
N(101) 0.1326(6) 0.2644(5) -0.0711(3) 0.0486(14) Uani ?
N(112) 0.3468(5) 0.5510(5) 0.0420(2) 0.0419(12) Uani ?
C(1) 0.4078(6) 0.4750(5) 0.2945(2) 0.0315(12) Uani ?
C(11) 0.6055(6) 0.4991(5) 0.3062(2) 0.0312(12) Uani ?
C(13) 0.9041(6) 0.7165(6) 0.3552(3) 0.0413(14) Uani ?
C(14) 0.9690(7) 0.5954(7) 0.3383(3) 0.0501(16) Uani ?
C(15) 0.8504(7) 0.4240(6) 0.3055(3) 0.0472(15) Uani ?
C(16) 0.6636(7) 0.3714(6) 0.2889(3) 0.0393(14) Uani ?
C(21) 0.3554(6) 0.4888(6) 0.3687(3) 0.0322(12) Uani ?
C(23) 0.4063(7) 0.6980(7) 0.4758(3) 0.0405(14) Uani ?
C(24) 0.2920(8) 0.5698(8) 0.5049(3) 0.0505(18) Uani ?
C(25) 0.2079(8) 0.4005(8) 0.4663(3) 0.0560(19) Uani ?
C(26) 0.2370(7) 0.3561(7) 0.3960(3) 0.0438(15) Uani ?
C(102) 0.0266(9) 0.1310(8) -0.1255(4) 0.0588(19) Uani ?
C(103) -0.0908(8) 0.1372(9) -0.1818(4) 0.060(2) Uani ?
C(104) -0.0940(8) 0.2898(9) -0.1823(3) 0.0589(19) Uani ?
C(105) 0.0171(7) 0.4387(7) -0.1267(3) 0.0489(16) Uani ?
C(106) 0.0217(8) 0.6047(8) -0.1219(4) 0.0602(18) Uani ?
C(107) 0.1299(8) 0.7437(7) -0.0678(4) 0.0651(19) Uani ?
C(108) 0.2465(7) 0.7305(7) -0.0103(3) 0.0508(16) Uani ?
C(109) 0.3617(8) 0.8691(7) 0.0476(4) 0.0604(18) Uani ?
C(110) 0.4676(9) 0.8459(8) 0.1009(4) 0.062(2) Uani ?
C(111) 0.4552(8) 0.6813(8) 0.0974(3) 0.0533(18) Uani ?
C(113) 0.2414(6) 0.5666(6) -0.0130(3) 0.0380(13) Uani ?
C(114) 0.1285(6) 0.4184(6) -0.0722(3) 0.0430(14) Uani ?
H(1) 0.329(8) 0.441(8) 0.041(3) 0.07(2) Uiso ?
H(2) 0.318(8) 0.315(8) 0.214(4) 0.07(2) Uiso ?
H(131) 0.9864 0.8371 0.3788 0.0532 Uiso calc
H(141) 1.0981 0.6309 0.3491 0.0639 Uiso calc
H(151) 0.8969 0.3396 0.2944 0.0604 Uiso calc
H(161) 0.5776 0.2516 0.2659 0.0513 Uiso calc
H(231) 0.4644 0.8190 0.5025 0.0535 Uiso calc
H(241) 0.2703 0.5993 0.5528 0.0657 Uiso calc
H(251) 0.1280 0.3104 0.4873 0.0722 Uiso calc
H(261) 0.1762 0.2375 0.3668 0.0578 Uiso calc
H(1021) 0.0285 0.0189 -0.1266 0.0749 Uiso calc
H(1031) -0.1667 0.0346 -0.2198 0.0779 Uiso calc
H(1041) -0.1728 0.2975 -0.2205 0.0758 Uiso calc
H(1061) -0.0561 0.6179 -0.1591 0.0769 Uiso calc
H(1071) 0.1286 0.8529 -0.0672 0.0841 Uiso calc
H(1091) 0.3678 0.9827 0.0503 0.0783 Uiso calc
H(1101) 0.5471 0.9429 0.1404 0.0803 Uiso calc
H(1111) 0.5267 0.6625 0.1349 0.0705 Uiso calc
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 Cl(2) 92.55(5) ?
Cl(1) Pt Cl(3) 90.91(4) ?
Cl(1) Pt O(1) 93.50(9) ?
Cl(1) Pt N(12) 173.62(10) ?
Cl(1) Pt N(22) 91.00(10) ?
Cl(2) Pt Cl(3) 91.46(5) ?
Cl(2) Pt O(1) 94.70(9) ?
Cl(2) Pt N(12) 89.07(10) ?
Cl(2) Pt N(22) 173.43(10) ?
Cl(3) Pt O(1) 172.25(8) ?
Cl(3) Pt N(12) 95.23(11) ?
Cl(3) Pt N(22) 94.01(10) ?
O(1) Pt N(12) 80.21(13) ?
O(1) Pt N(22) 79.56(12) ?
N(12) Pt N(22) 86.81(14) ?
H(1) Cl(10) H(2) 108(2) ?
Pt O(1) C(1) 101.0(2) ?
C(1) O(2) H(2) 106(5) ?
Pt N(12) C(11) 111.0(3) ?
Pt N(12) C(13) 126.7(3) ?
C(11) N(12) C(13) 122.1(4) ?
Pt N(22) C(21) 110.4(3) ?
Pt N(22) C(23) 127.5(3) ?
C(21) N(22) C(23) 122.0(4) ?
C(102) N(101) C(114) 116.1(5) ?
C(111) N(112) C(113) 124.0(5) ?
C(111) N(112) H(1) 120(4) ?
C(113) N(112) H(1) 115(4) ?
O(1) C(1) O(2) 111.9(3) ?
O(1) C(1) C(11) 106.3(3) ?
O(1) C(1) C(21) 107.0(3) ?
O(2) C(1) C(11) 115.2(3) ?
O(2) C(1) C(21) 109.5(3) ?
C(11) C(1) C(21) 106.5(3) ?
N(12) C(11) C(1) 111.3(3) ?
N(12) C(11) C(16) 121.4(4) ?
C(1) C(11) C(16) 127.3(4) ?
N(12) C(13) C(14) 118.8(4) ?
C(13) C(14) C(15) 120.3(4) ?
C(14) C(15) C(16) 120.3(4) ?
C(11) C(16) C(15) 117.0(4) ?
N(22) C(21) C(1) 111.8(3) ?
N(22) C(21) C(26) 120.3(4) ?
C(1) C(21) C(26) 127.8(4) ?
N(22) C(23) C(24) 119.2(4) ?
C(23) C(24) C(25) 120.6(5) ?
C(24) C(25) C(26) 120.1(5) ?
C(21) C(26) C(25) 117.7(4) ?
N(101) C(102) C(103) 124.7(5) ?
C(102) C(103) C(104) 118.7(5) ?
C(103) C(104) C(105) 120.0(5) ?
C(104) C(105) C(106) 124.2(5) ?
C(104) C(105) C(114) 116.9(5) ?
C(106) C(105) C(114) 118.9(5) ?
C(105) C(106) C(107) 122.3(5) ?
C(106) C(107) C(108) 121.2(5) ?
C(107) C(108) C(109) 124.3(5) ?
C(107) C(108) C(113) 117.5(5) ?
C(109) C(108) C(113) 118.2(5) ?
C(108) C(109) C(110) 121.0(5) ?
C(109) C(110) C(111) 119.2(5) ?
N(112) C(111) C(110) 119.4(5) ?
N(112) C(113) C(108) 118.2(5) ?
N(112) C(113) C(114) 120.7(4) ?
C(108) C(113) C(114) 121.2(4) ?
N(101) C(114) C(105) 123.6(5) ?
N(101) C(114) C(113) 117.5(4) ?
C(105) C(114) C(113) 118.9(5) ?
Cl(10) H(1) N(112) 141(5) ?
Cl(10) H(2) O(2) 177(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt Cl(1) 2.3130(11) ?
Pt Cl(2) 2.2992(12) ?
Pt Cl(3) 2.3236(11) ?
Pt O(1) 2.008(3) ?
Pt N(12) 2.033(3) ?
Pt N(22) 2.037(3) ?
Cl(10) H(1) 2.29(6) ?
Cl(10) H(2) 2.22(6) ?
O(1) C(1) 1.419(5) ?
O(2) C(1) 1.376(5) ?
O(2) H(2) 0.74(6) ?
N(12) C(11) 1.337(5) ?
N(12) C(13) 1.344(5) ?
N(22) C(21) 1.347(5) ?
N(22) C(23) 1.344(5) ?
N(101) C(102) 1.316(7) ?
N(101) C(114) 1.361(6) ?
N(112) C(111) 1.320(7) ?
N(112) C(113) 1.364(6) ?
N(112) H(1) 0.91(6) ?
C(1) C(11) 1.539(6) ?
C(1) C(21) 1.518(6) ?
C(11) C(16) 1.387(6) ?
C(13) C(14) 1.375(7) ?
C(14) C(15) 1.376(7) ?
C(15) C(16) 1.391(7) ?
C(21) C(26) 1.382(6) ?
C(23) C(24) 1.366(7) ?
C(24) C(25) 1.360(8) ?
C(25) C(26) 1.400(7) ?
C(102) C(103) 1.404(8) ?
C(103) C(104) 1.343(9) ?
C(104) C(105) 1.403(8) ?
C(105) C(106) 1.417(8) ?
C(105) C(114) 1.410(7) ?
C(106) C(107) 1.340(9) ?
C(107) C(108) 1.446(8) ?
C(108) C(109) 1.391(8) ?
C(108) C(113) 1.403(6) ?
C(109) C(110) 1.378(9) ?
C(110) C(111) 1.383(8) ?
C(113) C(114) 1.440(7) ?
