#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012636.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_7012636
loop_
_publ_author_name
'Failes, Timothy W.'
'Hall, Matthew D.'
'Hambley, Trevor W.'
_publ_section_title
;
 The first examples of platinum amine hydroxamate complexes: structures
 and biological activity
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1596
_journal_paper_doi               10.1039/b212553f
_journal_year                    2003
_chemical_formula_moiety         '[{Pt(en)}2-u-(bha-H)]ClO4'
_chemical_formula_sum            'C11 H22 Cl N5 O7 Pt2'
_chemical_formula_weight         761.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.438(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.038(5)
_cell_length_b                   9.838(2)
_cell_length_c                   17.166(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3948.4(15)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    WINGX
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.941
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17757
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    14.334
_exptl_absorpt_correction_T_max  0.3282
_exptl_absorpt_correction_T_min  0.0991
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.070
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0428
_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)+(0.0709P)²+14.6094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                4047
_reflns_number_total             4626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212553f.txt
_cod_data_source_block           twf18
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3948.3(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C -0.0069(3) 0.1694(8) 0.0717(5) 0.0473(16) Uani 1 1 d . . .
C2 C -0.0591(3) 0.2116(8) 0.0981(5) 0.0468(16) Uani 1 1 d . . .
C3 C -0.0854(3) 0.3288(8) 0.0587(4) 0.0445(15) Uani 1 1 d . . .
C4 C -0.1332(3) 0.3792(9) 0.0843(5) 0.0522(18) Uani 1 1 d . . .
H4 H -0.1518 0.4569 0.0606 0.063 Uiso 1 1 calc R . .
C5 C -0.1525(4) 0.3144(9) 0.1437(5) 0.058(2) Uani 1 1 d . . .
H5 H -0.1840 0.3496 0.1598 0.069 Uiso 1 1 calc R . .
C6 C -0.1265(4) 0.1988(11) 0.1801(5) 0.065(2) Uani 1 1 d . . .
H6 H -0.1410 0.1554 0.2193 0.078 Uiso 1 1 calc R . .
C7 C -0.0787(3) 0.1471(9) 0.1583(5) 0.0541(18) Uani 1 1 d . . .
H7 H -0.0602 0.0705 0.1836 0.065 Uiso 1 1 calc R . .
C8 C 0.1921(4) -0.1056(11) 0.1083(8) 0.080(3) Uani 1 1 d . . .
H8C H 0.2162 -0.0454 0.1466 0.096 Uiso 1 1 calc R . .
H8D H 0.2064 -0.1975 0.1194 0.096 Uiso 1 1 calc R . .
C9 C 0.1957(5) -0.0676(11) 0.0278(7) 0.076(3) Uani 1 1 d . . .
H9C H 0.1789 -0.1380 -0.0099 0.091 Uiso 1 1 calc R . .
H9D H 0.2353 -0.0561 0.0255 0.091 Uiso 1 1 calc R . .
C10 C -0.1170(5) 0.5448(13) -0.1681(6) 0.077(3) Uani 1 1 d . . .
H10A H -0.1369 0.6283 -0.1876 0.093 Uiso 1 1 calc R . .
H10B H -0.1388 0.4689 -0.1956 0.093 Uiso 1 1 calc R . .
C11 C -0.0577(5) 0.5457(11) -0.1833(6) 0.071(3) Uani 1 1 d . . .
H11A H -0.0601 0.5348 -0.2402 0.086 Uiso 1 1 calc R . .
H11B H -0.0394 0.6322 -0.1666 0.086 Uiso 1 1 calc R . .
N1 N 0.0030(3) 0.2451(7) 0.0148(4) 0.0487(14) Uani 1 1 d . . .
N2 N 0.1334(3) -0.0981(8) 0.1179(5) 0.0622(19) Uani 1 1 d . . .
H2A H 0.1334 -0.0897 0.1701 0.075 Uiso 1 1 calc R . .
H2B H 0.1145 -0.1747 0.0992 0.075 Uiso 1 1 calc R . .
N3 N 0.1642(3) 0.0614(8) 0.0072(5) 0.0604(18) Uani 1 1 d . . .
H3A H 0.1528 0.0695 -0.0464 0.072 Uiso 1 1 calc R . .
H3B H 0.1873 0.1319 0.0259 0.072 Uiso 1 1 calc R . .
N4 N -0.1113(3) 0.5325(7) -0.0815(4) 0.0542(15) Uani 1 1 d . . .
H4A H -0.1453 0.5101 -0.0719 0.065 Uiso 1 1 calc R . .
H4B H -0.1007 0.6132 -0.0581 0.065 Uiso 1 1 calc R . .
N5 N -0.0232(3) 0.4345(7) -0.1388(4) 0.0559(16) Uani 1 1 d . . .
H5A H 0.0138 0.4592 -0.1253 0.067 Uiso 1 1 calc R . .
H5B H -0.0263 0.3601 -0.1700 0.067 Uiso 1 1 calc R . .
O1 O 0.0550(2) 0.2212(5) -0.0073(3) 0.0518(13) Uani 1 1 d . . .
O2 O 0.0271(2) 0.0726(5) 0.1062(3) 0.0533(13) Uani 1 1 d . . .
O1W O 0.0764(9) 0.256(3) -0.1531(14) 0.134(8) Uani 0.50 1 d P . .
O3 O 0.3126(6) 0.3764(17) 0.1884(9) 0.185(6) Uani 1 1 d . . .
O2W O -0.0309(13) 0.1605(14) -0.1994(10) 0.138(9) Uani 0.50 1 d P . .
O4 O 0.2417(7) 0.250(2) 0.2074(10) 0.208(8) Uani 1 1 d . . .
O5 O 0.2316(6) 0.354(3) 0.0880(10) 0.288(14) Uani 1 1 d . . .
O6 O 0.2994(8) 0.2013(19) 0.1186(11) 0.218(8) Uani 1 1 d . . .
Cl1 Cl 0.27035(14) 0.2963(4) 0.15295(19) 0.0996(10) Uani 1 1 d . . .
Pt1 Pt -0.052255(12) 0.38881(3) -0.032911(17) 0.04402(12) Uani 1 1 d . . .
Pt2 Pt 0.094610(12) 0.06419(3) 0.056397(19) 0.04829(12) Uani 1 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'
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'
Ho Ho -0.2175 4.6783 '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 C1 O2 123.8(7) . . ?
N1 C1 C2 112.7(7) . . ?
O2 C1 C2 123.3(7) . . ?
C7 C2 C3 122.7(7) . . ?
C7 C2 C1 123.8(7) . . ?
C3 C2 C1 113.4(7) . . ?
C2 C3 C4 116.4(7) . . ?
C2 C3 Pt1 113.6(5) . . ?
C4 C3 Pt1 129.8(6) . . ?
C5 C4 C3 120.6(8) . . ?
C4 C5 C6 121.6(8) . . ?
C5 C6 C7 120.0(8) . . ?
C6 C7 C2 118.7(8) . . ?
C9 C8 N2 111.5(9) . . ?
C8 C9 N3 108.0(8) . . ?
N4 C10 C11 107.8(8) . . ?
N5 C11 C10 110.2(8) . . ?
C1 N1 O1 116.0(6) . . ?
C1 N1 Pt1 120.0(5) . . ?
O1 N1 Pt1 124.0(5) . . ?
C8 N2 Pt2 108.8(6) . . ?
C9 N3 Pt2 109.6(6) . . ?
C10 N4 Pt1 111.4(6) . . ?
C11 N5 Pt1 110.0(5) . . ?
N1 O1 Pt2 108.8(4) . . ?
C1 O2 Pt2 108.8(5) . . ?
O3 Cl1 O4 109.9(11) . . ?
O3 Cl1 O6 100.9(11) . . ?
O4 Cl1 O6 117.2(13) . . ?
O3 Cl1 O5 115.1(15) . . ?
O4 Cl1 O5 109.5(10) . . ?
O6 Cl1 O5 104.2(13) . . ?
N1 Pt1 C3 79.4(3) . . ?
N1 Pt1 N4 178.1(3) . . ?
C3 Pt1 N4 99.2(3) . . ?
N1 Pt1 N5 100.5(3) . . ?
C3 Pt1 N5 173.2(3) . . ?
N4 Pt1 N5 80.8(3) . . ?
O1 Pt2 O2 82.6(2) . . ?
O1 Pt2 N2 178.2(3) . . ?
O2 Pt2 N2 97.6(3) . . ?
O1 Pt2 N3 96.7(3) . . ?
O2 Pt2 N3 178.2(3) . . ?
N2 Pt2 N3 83.2(3) . . ?
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
C1 N1 1.292(10) . ?
C1 O2 1.305(9) . ?
C1 C2 1.490(10) . ?
C2 C7 1.385(11) . ?
C2 C3 1.410(10) . ?
C3 C4 1.411(10) . ?
C3 Pt1 2.010(7) . ?
C4 C5 1.373(12) . ?
C5 C6 1.376(13) . ?
C6 C7 1.384(12) . ?
C8 C9 1.453(16) . ?
C8 N2 1.460(12) . ?
C9 N3 1.477(12) . ?
C10 N4 1.465(11) . ?
C10 C11 1.508(14) . ?
C11 N5 1.474(12) . ?
N1 O1 1.408(8) . ?
N1 Pt1 1.982(7) . ?
N2 Pt2 2.019(7) . ?
N3 Pt2 2.042(7) . ?
N4 Pt1 2.039(7) . ?
N5 Pt1 2.140(7) . ?
O1 Pt2 2.001(5) . ?
O2 Pt2 2.003(6) . ?
O3 Cl1 1.318(12) . ?
O4 Cl1 1.361(12) . ?
O5 Cl1 1.398(14) . ?
O6 Cl1 1.378(14) . ?
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 C1 C2 C7 -179.7(8) . . . . ?
O2 C1 C2 C7 -4.3(12) . . . . ?
N1 C1 C2 C3 -2.9(10) . . . . ?
O2 C1 C2 C3 172.6(7) . . . . ?
C7 C2 C3 C4 0.5(11) . . . . ?
C1 C2 C3 C4 -176.4(7) . . . . ?
C7 C2 C3 Pt1 -174.4(6) . . . . ?
C1 C2 C3 Pt1 8.7(8) . . . . ?
C2 C3 C4 C5 -0.8(11) . . . . ?
Pt1 C3 C4 C5 173.2(6) . . . . ?
C3 C4 C5 C6 -0.3(13) . . . . ?
C4 C5 C6 C7 1.7(13) . . . . ?
C5 C6 C7 C2 -1.9(13) . . . . ?
C3 C2 C7 C6 0.8(13) . . . . ?
C1 C2 C7 C6 177.4(8) . . . . ?
N2 C8 C9 N3 48.7(12) . . . . ?
N4 C10 C11 N5 47.6(12) . . . . ?
O2 C1 N1 O1 -2.3(11) . . . . ?
C2 C1 N1 O1 173.2(6) . . . . ?
O2 C1 N1 Pt1 179.9(6) . . . . ?
C2 C1 N1 Pt1 -4.7(9) . . . . ?
C9 C8 N2 Pt2 -37.7(11) . . . . ?
C8 C9 N3 Pt2 -35.6(10) . . . . ?
C11 C10 N4 Pt1 -44.4(11) . . . . ?
C10 C11 N5 Pt1 -28.6(10) . . . . ?
C1 N1 O1 Pt2 3.2(8) . . . . ?
Pt1 N1 O1 Pt2 -179.0(3) . . . . ?
N1 C1 O2 Pt2 0.0(10) . . . . ?
C2 C1 O2 Pt2 -175.0(6) . . . . ?
C1 N1 Pt1 C3 7.5(6) . . . . ?
O1 N1 Pt1 C3 -170.1(6) . . . . ?
C1 N1 Pt1 N4 -35(8) . . . . ?
O1 N1 Pt1 N4 147(8) . . . . ?
C1 N1 Pt1 N5 -165.5(6) . . . . ?
O1 N1 Pt1 N5 16.8(6) . . . . ?
C2 C3 Pt1 N1 -8.5(5) . . . . ?
C4 C3 Pt1 N1 177.4(8) . . . . ?
C2 C3 Pt1 N4 170.2(5) . . . . ?
C4 C3 Pt1 N4 -3.9(8) . . . . ?
C2 C3 Pt1 N5 81(2) . . . . ?
C4 C3 Pt1 N5 -93(2) . . . . ?
C10 N4 Pt1 N1 -108(8) . . . . ?
C10 N4 Pt1 C3 -150.4(7) . . . . ?
C10 N4 Pt1 N5 22.7(7) . . . . ?
C11 N5 Pt1 N1 -177.8(6) . . . . ?
C11 N5 Pt1 C3 94(2) . . . . ?
C11 N5 Pt1 N4 3.7(6) . . . . ?
N1 O1 Pt2 O2 -2.5(5) . . . . ?
N1 O1 Pt2 N2 92(9) . . . . ?
N1 O1 Pt2 N3 179.2(5) . . . . ?
C1 O2 Pt2 O1 1.5(5) . . . . ?
C1 O2 Pt2 N2 -176.8(5) . . . . ?
C1 O2 Pt2 N3 67(9) . . . . ?
C8 N2 Pt2 O1 100(9) . . . . ?
C8 N2 Pt2 O2 -165.3(7) . . . . ?
C8 N2 Pt2 N3 13.1(7) . . . . ?
C9 N3 Pt2 O1 -165.8(6) . . . . ?
C9 N3 Pt2 O2 129(8) . . . . ?
C9 N3 Pt2 N2 12.4(7) . . . . ?
