#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032857.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_7032857
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         'Cl4 H6 N2 Pt, 3(C3 H7 N O)'
_chemical_formula_sum            'C9 H27 Cl4 N5 O3 Pt'
_chemical_formula_weight         590.25
_chemical_name_systematic
;
cis-diamminetetrachloroplatinum(IV) tris(dimethylformamide)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.9180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0850(4)
_cell_length_b                   12.9560(5)
_cell_length_c                   16.0513(6)
_cell_measurement_reflns_used    5046
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.05
_cell_volume                     2026.59(14)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40197
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    7.466
_exptl_absorpt_correction_T_max  0.6629
_exptl_absorpt_correction_T_min  0.3167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0130
_refine_ls_shift/su_max          0.002
_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+1.2400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0301
_refine_ls_wR_factor_ref         0.0305
_reflns_number_gt                4790
_reflns_number_total             5046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02627f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_database_code               7032857
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt1 Pt 0.702410(6) 0.743105(4) 0.789254(4) 0.01067(2) Uani 1 1 d .
Cl1 Cl 0.68548(4) 0.71881(3) 0.92919(3) 0.01636(8) Uani 1 1 d .
Cl2 Cl 0.69571(4) 0.76471(3) 0.64478(3) 0.01696(8) Uani 1 1 d .
Cl3 Cl 0.83940(4) 0.88819(3) 0.82753(3) 0.01996(8) Uani 1 1 d .
Cl4 Cl 0.89158(4) 0.63497(3) 0.80867(3) 0.01947(8) Uani 1 1 d .
N1 N 0.58220(14) 0.61453(10) 0.75645(9) 0.0147(3) Uani 1 1 d .
H1A H 0.4931 0.6313 0.7521 0.022 Uiso 1 1 calc R
H1B H 0.6097 0.5653 0.7977 0.022 Uiso 1 1 calc R
H1C H 0.5904 0.5899 0.7049 0.022 Uiso 1 1 calc R
N2 N 0.53557(14) 0.83812(10) 0.77285(9) 0.0142(3) Uani 1 1 d .
H2A H 0.5208 0.8709 0.7211 0.021 Uiso 1 1 calc R
H2B H 0.5513 0.8858 0.8160 0.021 Uiso 1 1 calc R
H2C H 0.4604 0.8000 0.7742 0.021 Uiso 1 1 calc R
O1S O 0.55944(13) 1.00058(9) 0.90039(8) 0.0197(3) Uani 1 1 d .
N1S N 0.69298(15) 1.06243(12) 1.02739(10) 0.0186(3) Uani 1 1 d .
C11S C 0.6486(2) 1.16922(14) 1.01104(13) 0.0255(4) Uani 1 1 d .
H11A H 0.5926 1.1759 0.9516 0.038 Uiso 1 1 calc R
H11B H 0.7292 1.2141 1.0196 0.038 Uiso 1 1 calc R
H11C H 0.5943 1.1894 1.0510 0.038 Uiso 1 1 calc R
C12S C 0.7787(2) 1.03867(16) 1.11306(13) 0.0278(4) Uani 1 1 d .
H12A H 0.7316 1.0602 1.1565 0.042 Uiso 1 1 calc R
H12B H 0.8661 1.0756 1.1224 0.042 Uiso 1 1 calc R
H12C H 0.7961 0.9642 1.1179 0.042 Uiso 1 1 calc R
C13S C 0.64169(17) 0.98775(13) 0.97138(11) 0.0167(3) Uani 1 1 d .
H13S H 0.6706 0.9191 0.9872 0.020 Uiso 1 1 calc R
O2S O 1.31472(12) 0.69268(10) 0.73328(8) 0.0214(3) Uani 1 1 d .
N2S N 1.11000(15) 0.72071(12) 0.63717(10) 0.0195(3) Uani 1 1 d .
C21S C 1.0845(2) 0.81635(16) 0.67844(15) 0.0314(5) Uani 1 1 d .
H21A H 1.1342 0.8149 0.7395 0.047 Uiso 1 1 calc R
H21B H 0.9860 0.8234 0.6732 0.047 Uiso 1 1 calc R
H21C H 1.1163 0.8751 0.6503 0.047 Uiso 1 1 calc R
C22S C 1.0088(2) 0.6886(2) 0.55930(14) 0.0355(5) Uani 1 1 d .
H22A H 1.0070 0.7384 0.5131 0.053 Uiso 1 1 calc R
H22B H 0.9180 0.6855 0.5707 0.053 Uiso 1 1 calc R
H22C H 1.0332 0.6203 0.5417 0.053 Uiso 1 1 calc R
C23S C 1.22221(17) 0.66688(13) 0.66947(12) 0.0184(3) Uani 1 1 d .
H23S H 1.2331 0.6037 0.6419 0.022 Uiso 1 1 calc R
O3S O 0.60655(13) 1.05726(9) 0.37665(8) 0.0202(3) Uani 1 1 d .
N3S N 0.71005(15) 1.05296(11) 0.52062(10) 0.0166(3) Uani 1 1 d .
C31S C 0.83929(18) 1.01135(15) 0.51131(13) 0.0242(4) Uani 1 1 d .
H31A H 0.8327 0.9988 0.4502 0.036 Uiso 1 1 calc R
H31B H 0.8592 0.9463 0.5433 0.036 Uiso 1 1 calc R
H31C H 0.9131 1.0609 0.5342 0.036 Uiso 1 1 calc R
C32S C 0.7016(2) 1.07536(15) 0.60822(11) 0.0235(4) Uani 1 1 d .
H32A H 0.6114 1.1046 0.6065 0.035 Uiso 1 1 calc R
H32B H 0.7733 1.1250 0.6350 0.035 Uiso 1 1 calc R
H32C H 0.7146 1.0115 0.6420 0.035 Uiso 1 1 calc R
C33S C 0.60655(18) 1.07316(12) 0.45288(11) 0.0166(3) Uani 1 1 d .
H33S H 0.5259 1.1021 0.4635 0.020 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'
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
N2 Pt1 N1 92.49(5)
N2 Pt1 Cl1 86.74(4)
N1 Pt1 Cl1 87.26(4)
N2 Pt1 Cl2 89.28(4)
N1 Pt1 Cl2 88.75(4)
Cl1 Pt1 Cl2 174.234(15)
N2 Pt1 Cl3 87.74(4)
N1 Pt1 Cl3 179.53(4)
Cl1 Pt1 Cl3 92.340(15)
Cl2 Pt1 Cl3 91.667(15)
N2 Pt1 Cl4 179.65(4)
N1 Pt1 Cl4 87.44(4)
Cl1 Pt1 Cl4 92.920(15)
Cl2 Pt1 Cl4 91.058(15)
Cl3 Pt1 Cl4 92.328(15)
C13S N1S C12S 121.13(15)
C13S N1S C11S 121.37(15)
C12S N1S C11S 116.80(15)
O1S C13S N1S 125.22(16)
C23S N2S C22S 121.89(17)
C23S N2S C21S 120.34(16)
C22S N2S C21S 117.77(16)
O2S C23S N2S 124.74(17)
C33S N3S C31S 121.78(16)
C33S N3S C32S 121.49(15)
C31S N3S C32S 116.68(15)
O3S C33S N3S 125.20(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 N2 2.0464(13)
Pt1 N1 2.0477(13)
Pt1 Cl1 2.3176(4)
Pt1 Cl2 2.3195(4)
Pt1 Cl3 2.3200(4)
Pt1 Cl4 2.3224(4)
O1S C13S 1.236(2)
N1S C13S 1.331(2)
N1S C12S 1.456(2)
N1S C11S 1.457(2)
O2S C23S 1.241(2)
N2S C23S 1.317(2)
N2S C22S 1.456(2)
N2S C21S 1.459(2)
O3S C33S 1.241(2)
N3S C33S 1.325(2)
N3S C31S 1.453(2)
N3S C32S 1.459(2)
