#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:13:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180066 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/12/7051254.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_7051254
loop_
_publ_author_name
'Susana M. O. Quintal'
'Helena I. S. Nogueira'
'Vitor Félix'
'Michael G. B. Drew'
_publ_section_title
;
 Coordination modes of 3-hydroxypicolinic acid: synthesis and crystal
 structures of palladium(II), platinum(II) and rhenium(V) complexes
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              511
_journal_page_last               517
_journal_paper_doi               10.1039/a908560b
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C43 H35 Cl4 N O3 P2 Pt'
_chemical_formula_weight         1012.55
_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                112.240(10)
_cell_angle_beta                 93.520(10)
_cell_angle_gamma                104.510(10)
_cell_formula_units_Z            2
_cell_length_a                   11.002(14)
_cell_length_b                   12.641(14)
_cell_length_c                   16.825(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2065(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7297
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    3.774
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_refine_diff_density_max         3.441
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0358P)²+10.3009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                5985
_reflns_number_total             7297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908560b.txt
_cod_data_source_block           S2
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+10.3009P] where P=(Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.0358P)^2^+10.3009P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051254
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.37083(2) 0.49346(2) 0.166348(17) 0.03740(9) Uani 1 d . . .
Cl Cl 0.33027(17) 0.50244(16) 0.03047(11) 0.0479(4) Uani 1 d . . .
P1 P 0.42241(16) 0.49505(15) 0.29922(11) 0.0380(4) Uani 1 d . . .
P2 P 0.24318(17) 0.30246(15) 0.09969(12) 0.0419(4) Uani 1 d . . .
O71 O 0.2617(5) 0.6734(4) 0.2467(4) 0.0529(13) Uani 1 d . . .
N1 N 0.5033(5) 0.6676(4) 0.2068(4) 0.0379(12) Uani 1 d . . .
O72 O 0.3290(6) 0.8724(5) 0.3007(4) 0.0710(17) Uani 1 d . . .
O25 O 0.5521(6) 0.9851(5) 0.3107(4) 0.0766(18) Uani 1 d . . .
H25 H 0.4782 0.9736 0.3191 0.092 Uiso 1 calc R . .
C21 C 0.2862(7) 0.4414(6) 0.3458(5) 0.0471(17) Uani 1 d . . .
C11 C 0.5016(6) 0.6455(6) 0.3831(4) 0.0403(15) Uani 1 d . . .
C31 C 0.5404(7) 0.4166(6) 0.3006(4) 0.0422(15) Uani 1 d . . .
C6 C 0.4776(6) 0.7707(6) 0.2467(4) 0.0397(14) Uani 1 d . . .
C26 C 0.1798(7) 0.4806(7) 0.3347(5) 0.0531(18) Uani 1 d . . .
H26 H 0.1795 0.5251 0.3016 0.064 Uiso 1 calc R . .
C12 C 0.6312(7) 0.6956(7) 0.3927(5) 0.0506(18) Uani 1 d . . .
H12 H 0.6787 0.6509 0.3583 0.061 Uiso 1 calc R . .
C2 C 0.6191(6) 0.6654(7) 0.1847(5) 0.0489(17) Uani 1 d . . .
H2 H 0.6336 0.5921 0.1554 0.059 Uiso 1 calc R . .
C51 C 0.3149(7) 0.2054(6) 0.0191(5) 0.0486(17) Uani 1 d . . .
C52 C 0.4309(7) 0.2515(7) -0.0029(5) 0.0541(19) Uani 1 d . . .
H52 H 0.4676 0.3339 0.0181 0.065 Uiso 1 calc R . .
C22 C 0.2848(8) 0.3715(7) 0.3925(5) 0.060(2) Uani 1 d . . .
H22 H 0.3537 0.3433 0.3984 0.072 Uiso 1 calc R . .
C16 C 0.4326(7) 0.7150(7) 0.4335(5) 0.0548(19) Uani 1 d . . .
H16 H 0.3448 0.6836 0.4270 0.066 Uiso 1 calc R . .
C7 C 0.3452(7) 0.7704(6) 0.2655(5) 0.0465(16) Uani 1 d . . .
C36 C 0.5895(8) 0.3701(7) 0.2252(5) 0.059(2) Uani 1 d . . .
H36 H 0.5590 0.3764 0.1749 0.071 Uiso 1 calc R . .
C61 C 0.0936(7) 0.3008(7) 0.0462(6) 0.058(2) Uani 1 d . . .
C41 C 0.1970(9) 0.2120(6) 0.1613(5) 0.060(2) Uani 1 d . . .
C5 C 0.5743(8) 0.8802(7) 0.2706(5) 0.0532(18) Uani 1 d . . .
C13 C 0.6916(8) 0.8113(7) 0.4525(6) 0.062(2) Uani 1 d . . .
H13 H 0.7791 0.8436 0.4579 0.074 Uiso 1 calc R . .
C3 C 0.7164(7) 0.7697(8) 0.2048(6) 0.060(2) Uani 1 d . . .
H3 H 0.7949 0.7671 0.1879 0.073 Uiso 1 calc R . .
C25 C 0.0758(8) 0.4528(8) 0.3731(6) 0.067(2) Uani 1 d . . .
H25 H 0.0055 0.4788 0.3663 0.081 Uiso 1 calc R . .
C33 C 0.6836(10) 0.3538(10) 0.3741(8) 0.086(3) Uani 1 d . . .
H33 H 0.7151 0.3476 0.4242 0.103 Uiso 1 calc R . .
C4 C 0.6949(8) 0.8783(7) 0.2504(6) 0.064(2) Uani 1 d . . .
H4 H 0.7604 0.9494 0.2674 0.076 Uiso 1 calc R . .
C42 C 0.0756(12) 0.1861(9) 0.1803(7) 0.092(4) Uani 1 d . . .
H42 H 0.0154 0.2179 0.1643 0.110 Uiso 1 calc R . .
C15 C 0.4935(8) 0.8310(7) 0.4938(6) 0.066(2) Uani 1 d . . .
H15 H 0.4463 0.8767 0.5275 0.080 Uiso 1 calc R . .
C32 C 0.5922(8) 0.4115(8) 0.3761(6) 0.065(2) Uani 1 d . . .
H32 H 0.5650 0.4473 0.4283 0.078 Uiso 1 calc R . .
C14 C 0.6234(9) 0.8788(7) 0.5039(6) 0.069(2) Uani 1 d . . .
H14 H 0.6643 0.9559 0.5452 0.083 Uiso 1 calc R . .
C66 C 0.0441(8) 0.3937(8) 0.0884(6) 0.071(3) Uani 1 d . . .
H66 H 0.0850 0.4525 0.1431 0.086 Uiso 1 calc R . .
C35 C 0.6842(10) 0.3139(9) 0.2238(7) 0.081(3) Uani 1 d . . .
H35 H 0.7169 0.2828 0.1731 0.097 Uiso 1 calc R . .
C53 C 0.4910(10) 0.1745(9) -0.0559(6) 0.075(3) Uani 1 d . . .
H53 H 0.5688 0.2053 -0.0698 0.090 Uiso 1 calc R . .
C65 C -0.0680(9) 0.3979(10) 0.0477(8) 0.088(3) Uani 1 d . . .
H65 H -0.1034 0.4585 0.0765 0.106 Uiso 1 calc R . .
C54 C 0.4360(11) 0.0522(10) -0.0882(7) 0.085(3) Uani 1 d . . .
H54 H 0.4775 0.0009 -0.1229 0.102 Uiso 1 calc R . .
C56 C 0.2591(9) 0.0809(7) -0.0157(6) 0.068(2) Uani 1 d . . .
H56 H 0.1810 0.0489 -0.0027 0.081 Uiso 1 calc R . .
C23 C 0.1788(9) 0.3439(9) 0.4308(6) 0.075(3) Uani 1 d . . .
H23 H 0.1769 0.2972 0.4624 0.089 Uiso 1 calc R . .
C24 C 0.0772(9) 0.3859(9) 0.4216(6) 0.078(3) Uani 1 d . . .
H24 H 0.0081 0.3690 0.4486 0.094 Uiso 1 calc R . .
C46 C 0.2865(11) 0.1637(7) 0.1866(6) 0.079(3) Uani 1 d . . .
H46 H 0.3677 0.1802 0.1728 0.095 Uiso 1 calc R . .
C34 C 0.7281(10) 0.3054(9) 0.2982(9) 0.091(3) Uani 1 d . . .
H34 H 0.7893 0.2661 0.2974 0.109 Uiso 1 calc R . .
C55 C 0.3202(11) 0.0062(8) -0.0691(6) 0.080(3) Uani 1 d . . .
H55 H 0.2825 -0.0762 -0.0925 0.095 Uiso 1 calc R . .
C62 C 0.0322(10) 0.2137(9) -0.0344(8) 0.098(4) Uani 1 d . . .
H62 H 0.0628 0.1491 -0.0620 0.117 Uiso 1 calc R . .
C64 C -0.1268(11) 0.3133(11) -0.0346(10) 0.130(6) Uani 1 d . . .
H64 H -0.1998 0.3186 -0.0619 0.156 Uiso 1 calc R . .
C63 C -0.0790(12) 0.2241(11) -0.0747(11) 0.151(7) Uani 1 d . . .
H63 H -0.1190 0.1676 -0.1303 0.181 Uiso 1 calc R . .
C43 C 0.0449(18) 0.1108(12) 0.2242(10) 0.139(7) Uani 1 d . . .
H43 H -0.0376 0.0897 0.2351 0.167 Uiso 1 calc R . .
C45 C 0.256(2) 0.0920(10) 0.2316(9) 0.133(6) Uani 1 d . . .
H45 H 0.3162 0.0608 0.2482 0.160 Uiso 1 calc R . .
C44 C 0.136(3) 0.0673(14) 0.2516(11) 0.176(12) Uani 1 d . . .
H44 H 0.1151 0.0213 0.2836 0.211 Uiso 1 calc R . .
C99 C 0.0678(10) 0.7883(10) 0.3692(8) 0.092(3) Uani 1 d . . .
H99 H 0.1374 0.7895 0.3356 0.110 Uiso 1 calc R . .
Cl2 Cl 0.1264(4) 0.7986(4) 0.4714(3) 0.1314(13) Uani 1 d . . .
Cl3 Cl -0.0555(3) 0.6550(3) 0.3119(4) 0.1452(16) Uani 1 d . . .
Cl4 Cl 0.0141(3) 0.9121(3) 0.3822(3) 0.1176(12) Uani 1 d . . .
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'
Pt Pt -1.7033 8.3905 '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'
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
N1 Pt P2 169.41(15) . . ?
N1 Pt P1 90.23(16) . . ?
P2 Pt P1 98.07(8) . . ?
N1 Pt Cl 86.04(16) . . ?
P2 Pt Cl 85.50(8) . . ?
P1 Pt Cl 176.08(6) . . ?
C31 P1 C11 102.5(3) . . ?
C31 P1 C21 110.4(3) . . ?
C11 P1 C21 102.8(3) . . ?
C31 P1 Pt 112.2(2) . . ?
C11 P1 Pt 113.1(2) . . ?
C21 P1 Pt 114.8(3) . . ?
C61 P2 C41 104.9(4) . . ?
C61 P2 C51 108.9(4) . . ?
C41 P2 C51 99.2(4) . . ?
C61 P2 Pt 109.1(3) . . ?
C41 P2 Pt 121.0(3) . . ?
C51 P2 Pt 112.8(3) . . ?
C6 N1 C2 121.1(6) . . ?
C6 N1 Pt 125.4(4) . . ?
C2 N1 Pt 113.4(4) . . ?
C22 C21 C26 120.0(7) . . ?
C22 C21 P1 124.6(6) . . ?
C26 C21 P1 115.3(6) . . ?
C12 C11 C16 118.3(6) . . ?
C12 C11 P1 120.2(5) . . ?
C16 C11 P1 121.3(5) . . ?
C36 C31 C32 118.4(7) . . ?
C36 C31 P1 118.6(6) . . ?
C32 C31 P1 122.7(6) . . ?
N1 C6 C5 119.9(6) . . ?
N1 C6 C7 120.0(6) . . ?
C5 C6 C7 120.1(6) . . ?
C25 C26 C21 119.9(8) . . ?
C11 C12 C13 121.0(7) . . ?
N1 C2 C3 121.5(7) . . ?
C52 C51 C56 119.0(7) . . ?
C52 C51 P2 121.2(5) . . ?
C56 C51 P2 119.5(6) . . ?
C53 C52 C51 119.9(8) . . ?
C21 C22 C23 119.4(8) . . ?
C11 C16 C15 120.5(7) . . ?
O71 C7 O72 125.0(7) . . ?
O71 C7 C6 119.7(6) . . ?
O72 C7 C6 115.3(6) . . ?
C31 C36 C35 120.9(9) . . ?
C62 C61 C66 120.2(8) . . ?
C62 C61 P2 122.3(7) . . ?
C66 C61 P2 117.5(6) . . ?
C42 C41 C46 119.7(9) . . ?
C42 C41 P2 121.8(8) . . ?
C46 C41 P2 118.5(7) . . ?
O25 C5 C4 119.4(7) . . ?
O25 C5 C6 121.5(7) . . ?
C4 C5 C6 119.1(7) . . ?
C14 C13 C12 120.4(7) . . ?
C2 C3 C4 118.8(7) . . ?
C24 C25 C26 119.4(9) . . ?
C34 C33 C32 120.0(10) . . ?
C3 C4 C5 119.5(7) . . ?
C41 C42 C43 118.6(14) . . ?
C14 C15 C16 120.5(7) . . ?
C33 C32 C31 120.4(9) . . ?
C13 C14 C15 119.2(7) . . ?
C61 C66 C65 119.0(9) . . ?
C34 C35 C36 118.8(9) . . ?
C54 C53 C52 120.3(9) . . ?
C64 C65 C66 120.9(10) . . ?
C55 C54 C53 120.1(8) . . ?
C55 C56 C51 119.9(9) . . ?
C24 C23 C22 119.9(9) . . ?
C23 C24 C25 121.4(8) . . ?
C45 C46 C41 121.1(13) . . ?
C35 C34 C33 121.3(9) . . ?
C54 C55 C56 120.7(9) . . ?
C61 C62 C63 118.8(10) . . ?
C63 C64 C65 119.8(10) . . ?
C64 C63 C62 121.3(11) . . ?
C44 C43 C42 121.1(15) . . ?
C44 C45 C46 119.3(16) . . ?
C45 C44 C43 120.2(13) . . ?
Cl2 C99 Cl4 109.3(7) . . ?
Cl2 C99 Cl3 111.3(6) . . ?
Cl4 C99 Cl3 110.4(6) . . ?
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
Pt N1 2.137(5) . ?
Pt P2 2.262(3) . ?
Pt P1 2.264(3) . ?
Pt Cl 2.353(3) . ?
P1 C31 1.824(7) . ?
P1 C11 1.831(7) . ?
P1 C21 1.832(7) . ?
P2 C61 1.817(8) . ?
P2 C41 1.819(9) . ?
P2 C51 1.823(7) . ?
O71 C7 1.246(8) . ?
N1 C6 1.332(8) . ?
N1 C2 1.353(8) . ?
O72 C7 1.263(8) . ?
O25 C5 1.334(9) . ?
C21 C22 1.385(11) . ?
C21 C26 1.410(11) . ?
C11 C12 1.380(10) . ?
C11 C16 1.384(9) . ?
C31 C36 1.388(10) . ?
C31 C32 1.391(11) . ?
C6 C5 1.413(10) . ?
C6 C7 1.510(10) . ?
C26 C25 1.382(10) . ?
C12 C13 1.382(10) . ?
C2 C3 1.382(10) . ?
C51 C52 1.398(11) . ?
C51 C56 1.403(11) . ?
C52 C53 1.386(11) . ?
C22 C23 1.398(11) . ?
C16 C15 1.388(10) . ?
C36 C35 1.397(12) . ?
C61 C62 1.376(12) . ?
C61 C66 1.385(11) . ?
C41 C42 1.381(13) . ?
C41 C46 1.404(13) . ?
C5 C4 1.393(11) . ?
C13 C14 1.372(11) . ?
C3 C4 1.384(12) . ?
C25 C24 1.381(13) . ?
C33 C34 1.371(15) . ?
C33 C32 1.378(13) . ?
C42 C43 1.403(17) . ?
C15 C14 1.376(12) . ?
C66 C65 1.396(13) . ?
C35 C34 1.365(15) . ?
C53 C54 1.381(14) . ?
C65 C64 1.379(16) . ?
C54 C55 1.373(15) . ?
C56 C55 1.379(12) . ?
C23 C24 1.376(14) . ?
C46 C45 1.380(16) . ?
C62 C63 1.422(14) . ?
C64 C63 1.330(16) . ?
C43 C44 1.39(3) . ?
C45 C44 1.37(3) . ?
C99 Cl2 1.744(13) . ?
C99 Cl4 1.751(11) . ?
C99 Cl3 1.753(12) . ?
