#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008154.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_7008154
loop_
_publ_author_name
'Griffith, Darren'
'Lyssenko, Konstantin'
'Jensen, Paul'
'Kruger, Paul E.'
'Marmion, Celine J.'
_publ_section_title
;
 Novel platinum(II) ammine hydroxamate and hydroximate complexes and
 the platinum-assisted hydrolysis of hydroxamic acids.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              956
_journal_page_last               961
_journal_paper_doi               10.1039/b417953f
_journal_year                    2005
_chemical_formula_moiety         'C6 H4 Cl4 N O2 Pt -1, C6 H6 N O2 +1, H2 O'
_chemical_formula_sum            'C12 H12 Cl4 N2 O5 Pt'
_chemical_formula_weight         601.13
_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                96.943(6)
_cell_angle_beta                 102.772(6)
_cell_angle_gamma                111.955(5)
_cell_formula_units_Z            2
_cell_length_a                   7.760(2)
_cell_length_b                   8.530(2)
_cell_length_c                   14.599(4)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     851.7(4)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8678
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    8.890
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.628
_refine_diff_density_min         -1.893
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4008
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                3336
_reflns_number_total             4008
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            b417953f.txt
_cod_data_source_block           1
_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_database_code               7008154
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
Pt1 Pt 0.42152(3) 0.65140(3) 0.273775(15) 0.02449(8) Uani 1 1 d . . .
Cl1 Cl 0.4133(2) 0.45933(19) 0.37085(10) 0.0321(3) Uani 1 1 d . . .
Cl2 Cl 0.5261(2) 0.86765(18) 0.40959(10) 0.0292(3) Uani 1 1 d . . .
Cl3 Cl 0.09997(19) 0.59515(18) 0.25898(10) 0.0280(3) Uani 1 1 d . . .
Cl4 Cl 0.7373(2) 0.7032(2) 0.27889(10) 0.0309(3) Uani 1 1 d . . .
O1 O 0.4256(5) 0.8209(5) 0.1851(2) 0.0226(8) Uani 1 1 d . . .
O2 O 0.3494(7) 0.8300(6) 0.0334(3) 0.0419(11) Uani 1 1 d . . .
O3 O 0.1059(6) 0.9098(6) -0.1616(3) 0.0398(11) Uani 1 1 d D . .
O4 O 0.3235(6) 0.7925(5) -0.1514(3) 0.0337(9) Uani 1 1 d D . .
H4O H 0.3044 0.7958 -0.0962 0.05(2) Uiso 1 1 d R . .
N1 N 0.3297(6) 0.4761(6) 0.1452(3) 0.0201(9) Uani 1 1 d . . .
N2 N 0.0221(7) 0.8421(6) -0.3564(3) 0.0275(10) Uani 1 1 d . . .
H2N H -0.0361 0.8895 -0.3169 0.004(11) Uiso 1 1 d R . .
C1 C 0.3092(8) 0.5550(7) 0.0697(4) 0.0266(12) Uani 1 1 d . . .
C2 C 0.2448(9) 0.4596(8) -0.0234(4) 0.0344(14) Uani 1 1 d . . .
H2A H 0.2269 0.5109 -0.0753 0.041 Uiso 1 1 calc R . .
C3 C 0.2066(9) 0.2813(8) -0.0382(4) 0.0326(13) Uani 1 1 d . . .
H3A H 0.1633 0.2134 -0.1003 0.039 Uiso 1 1 calc R . .
C4 C 0.2341(9) 0.2091(8) 0.0403(4) 0.0320(13) Uani 1 1 d . . .
H4A H 0.2122 0.0927 0.0313 0.038 Uiso 1 1 calc R . .
C5 C 0.2944(8) 0.3104(7) 0.1327(4) 0.0287(12) Uani 1 1 d . . .
H5A H 0.3099 0.2613 0.1858 0.034 Uiso 1 1 calc R . .
C6 C 0.3615(9) 0.7467(8) 0.0953(4) 0.0290(12) Uani 1 1 d . . .
C7 C 0.1622(8) 0.8037(7) -0.3041(4) 0.0239(11) Uani 1 1 d D . .
C8 C 0.2542(9) 0.7236(7) -0.3501(4) 0.0291(12) Uani 1 1 d . . .
H8A H 0.3455 0.6911 -0.3148 0.035 Uiso 1 1 calc R . .
C9 C 0.2091(9) 0.6920(7) -0.4499(4) 0.0316(13) Uani 1 1 d . . .
H9A H 0.2728 0.6416 -0.4822 0.038 Uiso 1 1 calc R . .
C10 C 0.0682(9) 0.7366(7) -0.5004(4) 0.0310(13) Uani 1 1 d . . .
H10A H 0.0380 0.7173 -0.5672 0.037 Uiso 1 1 calc R . .
C11 C -0.0268(9) 0.8084(8) -0.4534(5) 0.0341(14) Uani 1 1 d . . .
H11A H -0.1249 0.8341 -0.4880 0.041 Uiso 1 1 calc R . .
C12 C 0.1920(7) 0.8432(5) -0.1963(4) 0.054(2) Uani 1 1 d D . .
O1W O 0.2161(7) 1.0201(6) 0.3040(4) 0.0501(13) Uani 1 1 d . . .
H1WB H 0.3282 1.0427 0.3405 0.080 Uiso 1 1 d R . .
H1WA H 0.1761 0.9103 0.2925 0.080 Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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'
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 Pt1 O1 82.45(16) . . ?
N1 Pt1 Cl1 96.83(13) . . ?
O1 Pt1 Cl1 179.16(11) . . ?
N1 Pt1 Cl2 174.57(13) . . ?
O1 Pt1 Cl2 92.12(11) . . ?
Cl1 Pt1 Cl2 88.61(6) . . ?
N1 Pt1 Cl4 88.99(12) . . ?
O1 Pt1 Cl4 89.42(11) . . ?
Cl1 Pt1 Cl4 90.98(5) . . ?
Cl2 Pt1 Cl4 90.88(5) . . ?
N1 Pt1 Cl3 88.06(12) . . ?
O1 Pt1 Cl3 88.66(11) . . ?
Cl1 Pt1 Cl3 90.90(5) . . ?
Cl2 Pt1 Cl3 91.91(5) . . ?
Cl4 Pt1 Cl3 176.67(5) . . ?
C6 O1 Pt1 113.3(3) . . ?
C5 N1 C1 122.5(5) . . ?
C5 N1 Pt1 127.0(4) . . ?
C1 N1 Pt1 110.4(4) . . ?
C11 N2 C7 121.6(5) . . ?
N1 C1 C2 120.0(5) . . ?
N1 C1 C6 116.5(5) . . ?
C2 C1 C6 123.6(5) . . ?
C1 C2 C3 118.3(6) . . ?
C4 C3 C2 119.5(6) . . ?
C3 C4 C5 119.8(6) . . ?
N1 C5 C4 119.9(5) . . ?
O2 C6 O1 121.0(5) . . ?
O2 C6 C1 121.8(5) . . ?
O1 C6 C1 117.1(5) . . ?
N2 C7 C8 119.9(5) . . ?
N2 C7 C12 114.4(5) . . ?
C8 C7 C12 125.5(5) . . ?
C7 C8 C9 119.2(6) . . ?
C10 C9 C8 119.0(5) . . ?
C11 C10 C9 120.6(6) . . ?
N2 C11 C10 119.6(6) . . ?
O3 C12 O4 127.7(5) . . ?
O3 C12 C7 122.1(5) . . ?
O4 C12 C7 110.3(5) . . ?
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
Pt1 N1 2.050(4) . ?
Pt1 O1 2.050(4) . ?
Pt1 Cl1 2.2848(15) . ?
Pt1 Cl2 2.2974(14) . ?
Pt1 Cl4 2.3035(15) . ?
Pt1 Cl3 2.3118(15) . ?
O1 C6 1.282(6) . ?
O2 C6 1.223(7) . ?
O3 C12 1.179(7) . ?
O4 C12 1.326(7) . ?
N1 C5 1.317(7) . ?
N1 C1 1.369(7) . ?
N2 C11 1.347(8) . ?
N2 C7 1.354(7) . ?
C1 C2 1.374(8) . ?
C1 C6 1.506(8) . ?
C2 C3 1.415(9) . ?
C3 C4 1.378(8) . ?
C4 C5 1.386(8) . ?
C7 C8 1.376(8) . ?
C7 C12 1.515(8) . ?
C8 C9 1.388(8) . ?
C9 C10 1.380(8) . ?
C10 C11 1.360(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Pt1 O1 C6 4.2(4) . . . . ?
Cl1 Pt1 O1 C6 -26(8) . . . . ?
Cl2 Pt1 O1 C6 -175.9(4) . . . . ?
Cl4 Pt1 O1 C6 93.2(4) . . . . ?
Cl3 Pt1 O1 C6 -84.0(4) . . . . ?
O1 Pt1 N1 C5 176.6(5) . . . . ?
Cl1 Pt1 N1 C5 -3.8(4) . . . . ?
Cl2 Pt1 N1 C5 175.7(10) . . . . ?
Cl4 Pt1 N1 C5 87.1(4) . . . . ?
Cl3 Pt1 N1 C5 -94.5(4) . . . . ?
O1 Pt1 N1 C1 -3.0(3) . . . . ?
Cl1 Pt1 N1 C1 176.6(3) . . . . ?
Cl2 Pt1 N1 C1 -3.9(15) . . . . ?
Cl4 Pt1 N1 C1 -92.6(3) . . . . ?
Cl3 Pt1 N1 C1 85.9(3) . . . . ?
C5 N1 C1 C2 1.7(8) . . . . ?
Pt1 N1 C1 C2 -178.6(4) . . . . ?
C5 N1 C1 C6 -178.0(5) . . . . ?
Pt1 N1 C1 C6 1.7(6) . . . . ?
N1 C1 C2 C3 -1.8(8) . . . . ?
C6 C1 C2 C3 177.9(5) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C2 C3 C4 C5 1.5(9) . . . . ?
C1 N1 C5 C4 0.0(8) . . . . ?
Pt1 N1 C5 C4 -179.5(4) . . . . ?
C3 C4 C5 N1 -1.6(9) . . . . ?
Pt1 O1 C6 O2 177.8(5) . . . . ?
Pt1 O1 C6 C1 -4.4(6) . . . . ?
N1 C1 C6 O2 179.6(5) . . . . ?
C2 C1 C6 O2 0.0(9) . . . . ?
N1 C1 C6 O1 1.9(8) . . . . ?
C2 C1 C6 O1 -177.8(5) . . . . ?
C11 N2 C7 C8 -1.9(8) . . . . ?
C11 N2 C7 C12 -177.5(4) . . . . ?
N2 C7 C8 C9 3.5(8) . . . . ?
C12 C7 C8 C9 178.5(4) . . . . ?
C7 C8 C9 C10 -2.2(9) . . . . ?
C8 C9 C10 C11 -0.8(9) . . . . ?
C7 N2 C11 C10 -1.1(8) . . . . ?
C9 C10 C11 N2 2.4(9) . . . . ?
N2 C7 C12 O3 -3.5(4) . . . . ?
C8 C7 C12 O3 -178.8(5) . . . . ?
N2 C7 C12 O4 176.4(4) . . . . ?
C8 C7 C12 O4 1.2(5) . . . . ?
