#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:14:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179833 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/29/7012995.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_7012995
loop_
_publ_author_name
'Henderson, William'
'Evans, Cameron'
'Nicholson, Brian K.'
'Fawcett, John'
_publ_section_title
;
 Coordination isomerism in salicylhydroxamate complexes of platinum(ii)
 and palladium(ii)
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              2691
_journal_paper_doi               10.1039/b303367h
_journal_year                    2003
_chemical_formula_moiety         'C44 H36 Cl3 N O3 P2 Pt'
_chemical_formula_sum            'C44 H36 Cl3 N O3 P2 Pt'
_chemical_formula_weight         990.12
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.25
_cell_angle_beta                 100.1250(10)
_cell_angle_gamma                116.02
_cell_formula_units_Z            2
_cell_length_a                   10.569
_cell_length_b                   11.98970(10)
_cell_length_c                   17.6626(2)
_cell_measurement_reflns_used    17595
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      1.18
_cell_volume                     1967.58(3)
_computing_cell_refinement       'Siemens SAINT (Siemens 1994)'
_computing_data_collection       'Siemens SMART (Siemens 1994)'
_computing_data_reduction        'Siemens SAINT (Siemens 1994)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       multiscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7447
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    3.893
_exptl_absorpt_correction_T_max  0.530218
_exptl_absorpt_correction_T_min  0.376422
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0148
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0134P)²+1.2797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                7214
_reflns_number_total             7447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303367h.txt
_cod_data_source_block           whsa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1967.42(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012995
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.59204(5) 0.66643(5) 0.78332(3) 0.01647(10) Uani 1 1 d . . .
P2 P 0.87527(5) 0.72570(5) 0.69824(3) 0.01635(10) Uani 1 1 d . . .
Pt1 Pt 0.691612(7) 0.559108(6) 0.730135(4) 0.01490(3) Uani 1 1 d . . .
N1 N 0.75135(17) 0.43790(16) 0.68328(10) 0.0200(4) Uani 1 1 d . . .
O1 O 0.52984(15) 0.40164(13) 0.75420(8) 0.0219(3) Uani 1 1 d . . .
O2 O 0.71902(16) 0.27615(14) 0.60228(9) 0.0258(3) Uani 1 1 d . . .
O3 O 0.89715(15) 0.48078(14) 0.67697(9) 0.0251(3) Uani 1 1 d . . .
H3A H 0.9020 0.4352 0.6435 0.038 Uiso 1 1 calc R . .
C1 C 0.4531(2) 0.30473(18) 0.69931(11) 0.0185(4) Uani 1 1 d . . .
C2 C 0.3062(2) 0.2351(2) 0.69996(12) 0.0231(4) Uani 1 1 d . . .
H2 H 0.2679 0.2563 0.7382 0.028 Uiso 1 1 calc R . .
C3 C 0.2180(2) 0.1354(2) 0.64424(13) 0.0259(5) Uani 1 1 d . . .
H3 H 0.1206 0.0915 0.6447 0.031 Uiso 1 1 calc R . .
C4 C 0.2734(2) 0.1004(2) 0.58797(13) 0.0271(5) Uani 1 1 d . . .
H4 H 0.2136 0.0335 0.5505 0.032 Uiso 1 1 calc R . .
C5 C 0.4186(2) 0.16574(19) 0.58777(12) 0.0228(4) Uani 1 1 d . . .
H5 H 0.4560 0.1414 0.5503 0.027 Uiso 1 1 calc R . .
C6 C 0.5103(2) 0.26784(18) 0.64299(12) 0.0187(4) Uani 1 1 d . . .
C7 C 0.6667(2) 0.32781(19) 0.64130(11) 0.0187(4) Uani 1 1 d . . .
C11 C 0.4272(2) 0.56214(18) 0.81456(12) 0.0187(4) Uani 1 1 d . . .
C12 C 0.4413(2) 0.5027(2) 0.88001(12) 0.0246(4) Uani 1 1 d . . .
H12 H 0.5324 0.5164 0.9059 0.030 Uiso 1 1 calc R . .
C13 C 0.3211(2) 0.4233(2) 0.90701(13) 0.0288(5) Uani 1 1 d . . .
H13 H 0.3315 0.3844 0.9510 0.035 Uiso 1 1 calc R . .
C14 C 0.1850(2) 0.4019(2) 0.86810(14) 0.0281(5) Uani 1 1 d . . .
H14 H 0.1041 0.3493 0.8863 0.034 Uiso 1 1 calc R . .
C15 C 0.1698(2) 0.4589(2) 0.80235(14) 0.0296(5) Uani 1 1 d . . .
H15 H 0.0785 0.4436 0.7760 0.036 Uiso 1 1 calc R . .
C16 C 0.2903(2) 0.5390(2) 0.77518(13) 0.0249(4) Uani 1 1 d . . .
H16 H 0.2795 0.5770 0.7308 0.030 Uiso 1 1 calc R . .
C21 C 0.5338(2) 0.75385(19) 0.71485(12) 0.0195(4) Uani 1 1 d . . .
C22 C 0.4678(2) 0.6905(2) 0.64076(12) 0.0245(4) Uani 1 1 d . . .
H22 H 0.4621 0.6121 0.6294 0.029 Uiso 1 1 calc R . .
C23 C 0.4105(2) 0.7430(2) 0.58384(13) 0.0301(5) Uani 1 1 d . . .
H23 H 0.3654 0.6996 0.5349 0.036 Uiso 1 1 calc R . .
C24 C 0.4210(2) 0.8607(2) 0.60034(14) 0.0311(5) Uani 1 1 d . . .
H24 H 0.3831 0.8965 0.5623 0.037 Uiso 1 1 calc R . .
C25 C 0.4879(2) 0.9249(2) 0.67328(14) 0.0303(5) Uani 1 1 d . . .
H25 H 0.4956 1.0042 0.6840 0.036 Uiso 1 1 calc R . .
C26 C 0.5438(2) 0.8717(2) 0.73069(13) 0.0238(4) Uani 1 1 d . . .
H26 H 0.5880 0.9151 0.7798 0.029 Uiso 1 1 calc R . .
C31 C 0.6975(2) 0.76314(19) 0.87427(12) 0.0203(4) Uani 1 1 d . . .
C32 C 0.8214(2) 0.7549(2) 0.90903(12) 0.0238(4) Uani 1 1 d . . .
H32 H 0.8540 0.7074 0.8833 0.029 Uiso 1 1 calc R . .
C33 C 0.8968(2) 0.8172(2) 0.98213(13) 0.0334(6) Uani 1 1 d . . .
H33 H 0.9790 0.8106 1.0055 0.040 Uiso 1 1 calc R . .
C34 C 0.8493(3) 0.8887(2) 1.01991(14) 0.0388(6) Uani 1 1 d . . .
H34 H 0.9002 0.9311 1.0686 0.047 Uiso 1 1 calc R . .
C35 C 0.7267(3) 0.8977(2) 0.98583(14) 0.0367(6) Uani 1 1 d . . .
H35 H 0.6957 0.9468 1.0113 0.044 Uiso 1 1 calc R . .
C36 C 0.6494(3) 0.8334(2) 0.91357(13) 0.0284(5) Uani 1 1 d . . .
H36 H 0.5651 0.8375 0.8914 0.034 Uiso 1 1 calc R . .
C41 C 0.8908(2) 0.69401(19) 0.60007(12) 0.0197(4) Uani 1 1 d . . .
C42 C 1.0227(2) 0.7240(2) 0.57989(13) 0.0272(5) Uani 1 1 d . . .
H42 H 1.1070 0.7587 0.6176 0.033 Uiso 1 1 calc R . .
C43 C 1.0280(3) 0.7020(2) 0.50322(14) 0.0342(5) Uani 1 1 d . . .
H43 H 1.1158 0.7200 0.4900 0.041 Uiso 1 1 calc R . .
C44 C 0.9038(3) 0.6534(2) 0.44669(14) 0.0352(5) Uani 1 1 d . . .
H44 H 0.9083 0.6402 0.3954 0.042 Uiso 1 1 calc R . .
C45 C 0.7726(3) 0.6242(2) 0.46617(13) 0.0308(5) Uani 1 1 d . . .
H45 H 0.6892 0.5925 0.4279 0.037 Uiso 1 1 calc R . .
C46 C 0.7654(2) 0.6423(2) 0.54275(13) 0.0253(5) Uani 1 1 d . . .
H46 H 0.6767 0.6200 0.5560 0.030 Uiso 1 1 calc R . .
C51 C 0.8684(2) 0.87615(18) 0.69692(12) 0.0179(4) Uani 1 1 d . . .
C52 C 0.8140(2) 0.9122(2) 0.62908(12) 0.0219(4) Uani 1 1 d . . .
H52 H 0.7788 0.8589 0.5832 0.026 Uiso 1 1 calc R . .
C53 C 0.8122(2) 1.0275(2) 0.62994(13) 0.0257(5) Uani 1 1 d . . .
H53 H 0.7747 1.0503 0.5847 0.031 Uiso 1 1 calc R . .
C54 C 0.8658(2) 1.1087(2) 0.69736(14) 0.0284(5) Uani 1 1 d . . .
H54 H 0.8661 1.1863 0.6974 0.034 Uiso 1 1 calc R . .
C55 C 0.9190(2) 1.0729(2) 0.76493(13) 0.0267(5) Uani 1 1 d . . .
H55 H 0.9549 1.1268 0.8105 0.032 Uiso 1 1 calc R . .
C56 C 0.9193(2) 0.95718(19) 0.76504(12) 0.0220(4) Uani 1 1 d . . .
H56 H 0.9536 0.9335 0.8109 0.026 Uiso 1 1 calc R . .
C61 C 1.0481(2) 0.76980(19) 0.76341(12) 0.0191(4) Uani 1 1 d . . .
C62 C 1.1654(2) 0.8855(2) 0.76334(13) 0.0247(4) Uani 1 1 d . . .
H62 H 1.1607 0.9356 0.7246 0.030 Uiso 1 1 calc R . .
C63 C 1.2886(2) 0.9258(2) 0.82063(14) 0.0310(5) Uani 1 1 d . . .
H63 H 1.3663 1.0030 0.8204 0.037 Uiso 1 1 calc R . .
C64 C 1.2961(2) 0.8512(2) 0.87823(13) 0.0310(5) Uani 1 1 d . . .
H64 H 1.3773 0.8798 0.9179 0.037 Uiso 1 1 calc R . .
C65 C 1.1834(2) 0.7344(2) 0.87700(13) 0.0296(5) Uani 1 1 d . . .
H65 H 1.1905 0.6833 0.9147 0.036 Uiso 1 1 calc R . .
C66 C 1.0594(2) 0.6929(2) 0.81970(12) 0.0234(4) Uani 1 1 d . . .
H66 H 0.9841 0.6139 0.8188 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.55924(7) 0.25782(7) 0.93919(4) 0.04960(17) Uani 1 1 d . . .
Cl2 Cl 0.84527(8) 0.43984(7) 0.93142(4) 0.05253(19) Uani 1 1 d . . .
Cl3 Cl 0.72661(11) 0.19369(9) 0.85095(7) 0.0818(3) Uani 1 1 d . . .
C91 C 0.6879(3) 0.3127(2) 0.88109(14) 0.0320(5) Uani 1 1 d . . .
H91 H 0.6484 0.3407 0.8352 0.038 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
C21 P1 C31 111.40(10) . . ?
C21 P1 C11 103.88(9) . . ?
C31 P1 C11 100.24(9) . . ?
C21 P1 Pt1 112.62(7) . . ?
C31 P1 Pt1 115.52(7) . . ?
C11 P1 Pt1 111.90(7) . . ?
C41 P2 C61 108.97(9) . . ?
C41 P2 C51 103.02(9) . . ?
C61 P2 C51 101.29(9) . . ?
C41 P2 Pt1 109.86(7) . . ?
C61 P2 Pt1 113.54(7) . . ?
C51 P2 Pt1 119.23(6) . . ?
O1 Pt1 N1 84.04(6) . . ?
O1 Pt1 P2 176.02(4) . . ?
N1 Pt1 P2 92.04(5) . . ?
O1 Pt1 P1 86.88(4) . . ?
N1 Pt1 P1 170.76(5) . . ?
P2 Pt1 P1 97.017(18) . . ?
C7 N1 O3 111.42(15) . . ?
C7 N1 Pt1 127.91(13) . . ?
O3 N1 Pt1 119.01(12) . . ?
C1 O1 Pt1 120.11(12) . . ?
O1 C1 C2 116.81(18) . . ?
O1 C1 C6 124.42(18) . . ?
C2 C1 C6 118.77(18) . . ?
C3 C2 C1 120.7(2) . . ?
C4 C3 C2 120.6(2) . . ?
C3 C4 C5 119.4(2) . . ?
C4 C5 C6 121.3(2) . . ?
C5 C6 C1 119.16(18) . . ?
C5 C6 C7 117.56(18) . . ?
C1 C6 C7 123.19(18) . . ?
O2 C7 N1 120.22(18) . . ?
O2 C7 C6 121.42(18) . . ?
N1 C7 C6 118.35(17) . . ?
C12 C11 C16 119.29(19) . . ?
C12 C11 P1 117.72(15) . . ?
C16 C11 P1 122.98(16) . . ?
C13 C12 C11 120.6(2) . . ?
C12 C13 C14 119.8(2) . . ?
C15 C14 C13 119.9(2) . . ?
C14 C15 C16 120.4(2) . . ?
C15 C16 C11 119.9(2) . . ?
C26 C21 C22 119.10(19) . . ?
C26 C21 P1 126.32(16) . . ?
C22 C21 P1 114.53(16) . . ?
C23 C22 C21 120.8(2) . . ?
C22 C23 C24 119.6(2) . . ?
C25 C24 C23 120.0(2) . . ?
C24 C25 C26 120.4(2) . . ?
C21 C26 C25 120.1(2) . . ?
C36 C31 C32 119.3(2) . . ?
C36 C31 P1 121.80(17) . . ?
C32 C31 P1 118.52(16) . . ?
C33 C32 C31 120.3(2) . . ?
C34 C33 C32 119.7(2) . . ?
C33 C34 C35 120.3(2) . . ?
C34 C35 C36 120.1(2) . . ?
C31 C36 C35 120.2(2) . . ?
C42 C41 C46 119.38(19) . . ?
C42 C41 P2 122.57(16) . . ?
C46 C41 P2 118.00(16) . . ?
C43 C42 C41 119.8(2) . . ?
C44 C43 C42 120.3(2) . . ?
C43 C44 C45 120.1(2) . . ?
C44 C45 C46 120.0(2) . . ?
C45 C46 C41 120.2(2) . . ?
C56 C51 C52 118.82(19) . . ?
C56 C51 P2 119.51(15) . . ?
C52 C51 P2 121.67(16) . . ?
C53 C52 C51 120.2(2) . . ?
C54 C53 C52 120.7(2) . . ?
C53 C54 C55 119.3(2) . . ?
C54 C55 C56 120.5(2) . . ?
C55 C56 C51 120.5(2) . . ?
C66 C61 C62 119.12(19) . . ?
C66 C61 P2 119.55(15) . . ?
C62 C61 P2 120.99(16) . . ?
C63 C62 C61 120.4(2) . . ?
C64 C63 C62 119.9(2) . . ?
C65 C64 C63 120.2(2) . . ?
C64 C65 C66 120.3(2) . . ?
C65 C66 C61 120.0(2) . . ?
Cl3 C91 Cl1 110.59(14) . . ?
Cl3 C91 Cl2 110.32(14) . . ?
Cl1 C91 Cl2 110.40(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C21 1.817(2) . ?
P1 C31 1.823(2) . ?
P1 C11 1.833(2) . ?
P1 Pt1 2.2648(5) . ?
P2 C41 1.818(2) . ?
P2 C61 1.824(2) . ?
P2 C51 1.837(2) . ?
P2 Pt1 2.2596(5) . ?
Pt1 O1 2.0313(14) . ?
Pt1 N1 2.0327(17) . ?
N1 C7 1.334(3) . ?
N1 O3 1.421(2) . ?
O1 C1 1.340(2) . ?
O2 C7 1.257(2) . ?
C1 C2 1.406(3) . ?
C1 C6 1.406(3) . ?
C2 C3 1.384(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.401(3) . ?
C6 C7 1.492(3) . ?
C11 C12 1.391(3) . ?
C11 C16 1.393(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.389(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.392(3) . ?
C21 C26 1.388(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.386(3) . ?
C24 C25 1.382(3) . ?
C25 C26 1.390(3) . ?
C31 C36 1.388(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.391(3) . ?
C33 C34 1.380(4) . ?
C34 C35 1.380(4) . ?
C35 C36 1.388(3) . ?
C41 C42 1.392(3) . ?
C41 C46 1.395(3) . ?
C42 C43 1.390(3) . ?
C43 C44 1.380(4) . ?
C44 C45 1.382(4) . ?
C45 C46 1.386(3) . ?
C51 C56 1.394(3) . ?
C51 C52 1.397(3) . ?
C52 C53 1.390(3) . ?
C53 C54 1.384(3) . ?
C54 C55 1.387(3) . ?
C55 C56 1.388(3) . ?
C61 C66 1.396(3) . ?
C61 C62 1.397(3) . ?
C62 C63 1.385(3) . ?
C63 C64 1.384(4) . ?
C64 C65 1.381(4) . ?
C65 C66 1.388(3) . ?
Cl1 C91 1.752(2) . ?
Cl2 C91 1.754(2) . ?
Cl3 C91 1.744(3) . ?
