#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032864.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_7032864
loop_
_publ_author_name
'Johnstone, Timothy C.'
'Alexander, Sarah M.'
'Wilson, Justin J.'
'Lippard, Stephen J.'
_publ_section_title
;
 Oxidative halogenation of cisplatin and carboplatin: synthesis,
 spectroscopy, and crystal and molecular structures of Pt(IV) prodrugs.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              119
_journal_page_last               129
_journal_paper_doi               10.1039/c4dt02627f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C6 H14 N2 O6 Pt, 3(H2 O)'
_chemical_formula_sum            'C6 H20 N2 O9 Pt'
_chemical_formula_weight         459.33
_chemical_name_systematic
;
cis,trans-diamminedihydroxo(1,1-cyclobutanedicaboxylato)platinum(IV) trihydrate
;
_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                97.4050(10)
_cell_angle_beta                 99.9990(10)
_cell_angle_gamma                91.2960(10)
_cell_formula_units_Z            2
_cell_length_a                   6.0601(3)
_cell_length_b                   9.5144(4)
_cell_length_c                   11.3376(5)
_cell_measurement_reflns_used    263
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      4.11
_cell_volume                     637.73(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12172
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    11.043
_exptl_absorpt_correction_T_max  0.8094
_exptl_absorpt_correction_T_min  0.2882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3016
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0148
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0201P)²+0.7124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0342
_refine_ls_wR_factor_ref         0.0347
_reflns_number_gt                2910
_reflns_number_total             3016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02627f2.cif
_cod_data_source_block           ESI3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032857--7032866.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032864
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
Pt1 Pt 0.176164(13) 0.265327(9) 0.457792(8) 0.01019(4) Uani 1 1 d .
O2 O 0.4444(3) 0.20892(19) 0.38390(17) 0.0139(3) Uani 1 1 d .
O5 O 0.3491(3) 0.4379(2) 0.55116(18) 0.0168(4) Uani 1 1 d .
H5 H 0.3830 0.4265 0.6242 0.025 Uiso 1 1 calc R
O1 O 0.0641(3) 0.38398(19) 0.32815(17) 0.0154(4) Uani 1 1 d .
O6 O 0.0031(3) 0.09113(19) 0.36894(18) 0.0152(4) Uani 1 1 d .
H6 H -0.1065 0.1145 0.3203 0.023 Uiso 1 1 calc R
N1 N 0.2785(3) 0.1492(2) 0.5932(2) 0.0136(4) Uani 1 1 d .
H1A H 0.2683 0.2008 0.6653 0.020 Uiso 1 1 calc R
H1B H 0.4234 0.1263 0.5929 0.020 Uiso 1 1 calc R
H1C H 0.1899 0.0685 0.5824 0.020 Uiso 1 1 calc R
N2 N -0.0879(4) 0.3277(2) 0.5356(2) 0.0143(4) Uani 1 1 d .
H2A H -0.0418 0.3992 0.5971 0.021 Uiso 1 1 calc R
H2B H -0.1454 0.2531 0.5651 0.021 Uiso 1 1 calc R
H2C H -0.1952 0.3588 0.4795 0.021 Uiso 1 1 calc R
O21 O 0.6247(3) 0.1690(3) 0.23295(19) 0.0283(5) Uani 1 1 d .
C3 C 0.2671(4) 0.2575(3) 0.1782(2) 0.0167(5) Uani 1 1 d .
C5 C 0.1432(5) 0.1213(3) 0.0961(3) 0.0224(6) Uani 1 1 d .
H5A H 0.1860 0.0312 0.1269 0.027 Uiso 1 1 calc R
H5B H -0.0219 0.1268 0.0783 0.027 Uiso 1 1 calc R
C4 C 0.3547(5) 0.2950(3) 0.0635(3) 0.0208(6) Uani 1 1 d .
H4A H 0.2842 0.3781 0.0309 0.025 Uiso 1 1 calc R
H4B H 0.5202 0.3057 0.0749 0.025 Uiso 1 1 calc R
C2 C 0.0996(4) 0.3614(3) 0.2182(3) 0.0199(5) Uani 1 1 d .
C6 C 0.2591(5) 0.1525(3) -0.0084(3) 0.0245(6) Uani 1 1 d .
H6A H 0.3756 0.0851 -0.0248 0.029 Uiso 1 1 calc R
H6B H 0.1532 0.1622 -0.0836 0.029 Uiso 1 1 calc R
O11 O -0.0093(4) 0.4259(3) 0.1419(2) 0.0436(7) Uani 1 1 d .
C1 C 0.4566(4) 0.2112(3) 0.2706(2) 0.0161(5) Uani 1 1 d .
O1S O 0.2480(3) -0.1307(2) 0.32890(18) 0.0167(4) Uani 1 1 d D
H1S1 H 0.159(5) -0.069(3) 0.331(3) 0.025 Uiso 1 1 d D
H2S1 H 0.218(6) -0.178(3) 0.261(2) 0.025 Uiso 1 1 d D
O2S O 0.3325(4) 0.3907(2) 0.7819(2) 0.0294(5) Uani 1 1 d D
H1S2 H 0.488(3) 0.399(3) 0.811(3) 0.044 Uiso 1 1 d D
H2S2 H 0.229(5) 0.430(4) 0.808(4) 0.044 Uiso 1 1 d D
O3S O 0.2430(4) 0.6912(3) 0.1123(2) 0.0321(5) Uani 1 1 d D
H2S3 H 0.190(7) 0.675(5) 0.0376(19) 0.048 Uiso 1 1 d D
H1S3 H 0.174(7) 0.616(3) 0.120(4) 0.048 Uiso 1 1 d 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O6 Pt1 O5 178.41(7)
O6 Pt1 O1 93.31(8)
O5 Pt1 O1 88.08(8)
O6 Pt1 O2 90.57(7)
O5 Pt1 O2 90.12(8)
O1 Pt1 O2 92.73(7)
O6 Pt1 N2 91.32(8)
O5 Pt1 N2 87.98(8)
O1 Pt1 N2 87.32(8)
O2 Pt1 N2 178.10(7)
O6 Pt1 N1 87.12(8)
O5 Pt1 N1 91.45(8)
O1 Pt1 N1 177.32(7)
O2 Pt1 N1 89.91(8)
N2 Pt1 N1 90.02(9)
C1 O2 Pt1 124.26(16)
C2 O1 Pt1 124.93(17)
C2 C3 C1 120.4(2)
C2 C3 C4 112.5(2)
C1 C3 C4 111.4(2)
C2 C3 C5 111.1(2)
C1 C3 C5 109.2(2)
C4 C3 C5 87.4(2)
C6 C5 C3 90.3(2)
C6 C4 C3 91.1(2)
O11 C2 O1 118.6(3)
O11 C2 C3 118.3(3)
O1 C2 C3 123.1(2)
C4 C6 C5 90.3(2)
O21 C1 O2 119.3(2)
O21 C1 C3 116.9(2)
O2 C1 C3 123.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 O6 1.9965(18)
Pt1 O5 2.0009(18)
Pt1 O1 2.0029(18)
Pt1 O2 2.0072(18)
Pt1 N2 2.022(2)
Pt1 N1 2.025(2)
O2 C1 1.302(3)
O1 C2 1.293(3)
O21 C1 1.228(3)
C3 C2 1.517(4)
C3 C1 1.528(4)
C3 C4 1.565(4)
C3 C5 1.585(4)
C5 C6 1.535(4)
C4 C6 1.534(4)
C2 O11 1.232(4)
