#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:49:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179426 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/23/4332354.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332354
loop_
_publ_author_name
'Battle, Andrew R.'
'Choi, Robin'
'Hibbs, David E.'
'Hambley, Trevor W.'
_publ_section_title
;
 Platinum(IV) Analogues of AMD473 (cis-[PtCl2(NH3)(2-picoline)]): 
 Preparative, Structural, and Electrochemical Studies
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6317
_journal_page_last               6322
_journal_paper_doi               10.1021/ic060273g
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C6 H14 Cl2 N2 O3 Pt'
_chemical_formula_weight         428.18
_chemical_name_systematic
;
 ?
;
_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_date             2006-01-31T15:20:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8056(9)
_cell_length_b                   9.7710(16)
_cell_length_c                   12.207(3)
_cell_measurement_reflns_used    2712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.09
_cell_volume                     1160.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2712
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    12.532
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.45
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.223
_refine_diff_density_min         -2.669
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2712
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.03
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+3.2670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                2585
_reflns_number_total             2712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060273gsup3.cif
_cod_data_source_block           s92amd1
_cod_original_cell_volume        1160.9(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332354
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.633248(18) 0.185316(17) 0.876828(13) 0.02206(9) Uani 1 1 d . A .
Cl1 Cl 0.42646(16) 0.19925(15) 0.76556(12) 0.0383(3) Uani 1 1 d . . .
Cl2 Cl 0.74678(14) 0.13870(13) 0.72316(10) 0.0320(3) Uani 1 1 d . . .
N1 N 0.8158(5) 0.1763(4) 0.9784(4) 0.0360(12) Uani 1 1 d D . .
C1 C 0.9439(8) 0.2409(11) 0.9902(10) 0.034(2) Uani 0.5 1 d PDU A 1
C5' C 0.9035(12) 0.2747(10) 0.9364(11) 0.039(3) Uani 0.5 1 d PDU A 2
H5' H 0.8664 0.3256 0.8755 0.047 Uiso 0.5 1 calc PR A 2
C2 C 1.0416(18) 0.2024(19) 1.0724(15) 0.043(4) Uani 0.5 1 d PU A 1
H2 H 1.1271 0.2439 1.0737 0.052 Uiso 0.5 1 calc PR A 1
C4' C 1.0408(14) 0.3019(13) 0.9784(13) 0.045(3) Uani 0.5 1 d PU A 2
H4' H 1.0948 0.3669 0.9484 0.054 Uiso 0.5 1 calc PR A 2
C3 C 1.0284(17) 0.1114(16) 1.1518(14) 0.046(3) Uani 0.5 1 d PU A 1
H3 H 1.1004 0.0953 1.2072 0.055 Uiso 0.5 1 calc PR A 1
C3' C 1.0856(18) 0.2250(18) 1.0654(15) 0.044(4) Uani 0.5 1 d PU A 2
H3' H 1.175 0.2376 1.099 0.053 Uiso 0.5 1 calc PR A 2
C4 C 0.9055(13) 0.0414(13) 1.1500(10) 0.040(3) Uani 0.5 1 d PU A 1
H4 H 0.8906 -0.0243 1.2024 0.048 Uiso 0.5 1 calc PR A 1
C2' C 1.0050(16) 0.1276(18) 1.1076(15) 0.046(4) Uani 0.5 1 d PU A 2
H2' H 1.0451 0.0774 1.1678 0.055 Uiso 0.5 1 calc PR A 2
C5 C 0.8058(13) 0.0773(9) 1.0635(7) 0.029(2) Uani 0.5 1 d PDU A 1
H5 H 0.7224 0.0312 1.0607 0.035 Uiso 0.5 1 calc PR A 1
C1' C 0.8710(14) 0.0979(13) 1.0690(8) 0.044(3) Uani 0.5 1 d PDU A 2
C6 C 0.9513(14) 0.3348(13) 0.9032(11) 0.041(3) Uani 0.5 1 d PU . .
H6A H 1.0297 0.3931 0.9205 0.061 Uiso 0.5 1 calc PR A 1
H6B H 0.8693 0.3894 0.8937 0.061 Uiso 0.5 1 calc PR A 1
H6C H 0.9598 0.2857 0.8363 0.061 Uiso 0.5 1 calc PR A 1
C6' C 0.7791(13) 0.0108(14) 1.1067(11) 0.043(3) Uani 0.5 1 d PU . .
H6'1 H 0.7093 0.0625 1.1369 0.065 Uiso 0.5 1 calc PR A 2
H6'2 H 0.8256 -0.0469 1.163 0.065 Uiso 0.5 1 calc PR A 2
H6'3 H 0.7376 -0.0447 1.0468 0.065 Uiso 0.5 1 calc PR A 2
O1 O 0.6539(4) 0.3892(4) 0.8653(3) 0.0324(8) Uani 1 1 d . . .
H1 H 0.6131 0.4159 0.8066 0.049 Uiso 1 1 calc R A .
O2 O 0.6058(4) -0.0161(4) 0.8943(3) 0.0306(8) Uani 1 1 d . . .
H2A H 0.6109 -0.0545 0.8352 0.046 Uiso 1 1 calc R A .
N2 N 0.5319(4) 0.2232(4) 1.0093(3) 0.0246(8) Uani 1 1 d . . .
H2B H 0.4974 0.1454 1.032 0.037 Uiso 1 1 calc R A .
H2C H 0.464 0.2822 0.9903 0.037 Uiso 1 1 calc R . .
H2D H 0.59 0.2587 1.0637 0.037 Uiso 1 1 calc R . .
O1W O 0.3216(5) 0.0801(4) 0.4764(3) 0.0417(9) 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 0 '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 0.006 '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
O2 Pt1 O1 176.94(15)
O2 Pt1 N2 90.53(16)
O1 Pt1 N2 86.45(16)
O2 Pt1 N1 90.69(16)
O1 Pt1 N1 89.81(16)
N2 Pt1 N1 90.11(18)
O2 Pt1 Cl1 90.06(12)
O1 Pt1 Cl1 89.38(12)
N2 Pt1 Cl1 88.74(13)
N1 Pt1 Cl1 178.63(13)
O2 Pt1 Cl2 88.70(11)
O1 Pt1 Cl2 94.31(12)
N2 Pt1 Cl2 178.95(12)
N1 Pt1 Cl2 90.63(14)
Cl1 Pt1 Cl2 90.54(6)
C1 N1 C1' 84.8(9)
C1 N1 C5' 32.7(6)
C1' N1 C5' 117.5(10)
C1 N1 C5 111.8(8)
C1' N1 C5 27.2(6)
C5' N1 C5 144.5(9)
C1 N1 Pt1 138.6(6)
C1' N1 Pt1 136.6(7)
C5' N1 Pt1 105.9(7)
C5 N1 Pt1 109.6(6)
C2 C1 N1 119.8(12)
C2 C1 C6 129.9(11)
N1 C1 C6 110.1(9)
C4' C5' N1 126.0(12)
C3 C2 C1 127.0(17)
C3' C4' C5' 113.1(13)
C2 C3 C4 118.7(16)
C4' C3' C2' 122.7(17)
C3 C4 C5 114.6(12)
C1' C2' C3' 125.9(17)
C4 C5 N1 128.0(11)
C6' C1' C2' 131.5(11)
C6' C1' N1 113.7(11)
C2' C1' N1 114.7(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 O2 2.001(4)
Pt1 O1 2.010(4)
Pt1 N2 2.033(4)
Pt1 N1 2.051(5)
Pt1 Cl1 2.3029(16)
Pt1 Cl2 2.3398(13)
N1 C1 1.398(5)
N1 C1' 1.399(5)
N1 C5' 1.426(5)
N1 C5 1.432(5)
C1 C2 1.35(2)
C1 C6 1.411(18)
C5' C4' 1.406(18)
C2 C3 1.33(2)
C4' C3' 1.33(2)
C3 C4 1.38(2)
C3' C2' 1.38(2)
C4 C5 1.393(15)
C2' C1' 1.37(2)
C1' C6' 1.360(19)
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
O2 Pt1 N1 C1 147.0(8)
O1 Pt1 N1 C1 -36.0(8)
N2 Pt1 N1 C1 -122.4(8)
Cl1 Pt1 N1 C1 -90(6)
Cl2 Pt1 N1 C1 58.3(8)
O2 Pt1 N1 C1' -31.2(9)
O1 Pt1 N1 C1' 145.8(9)
N2 Pt1 N1 C1' 59.3(9)
Cl1 Pt1 N1 C1' 92(6)
Cl2 Pt1 N1 C1' -119.9(9)
O2 Pt1 N1 C5' 145.5(6)
O1 Pt1 N1 C5' -37.5(6)
N2 Pt1 N1 C5' -124.0(6)
Cl1 Pt1 N1 C5' -91(6)
Cl2 Pt1 N1 C5' 56.8(6)
O2 Pt1 N1 C5 -35.4(5)
O1 Pt1 N1 C5 141.6(5)
N2 Pt1 N1 C5 55.2(5)
Cl1 Pt1 N1 C5 88(6)
Cl2 Pt1 N1 C5 -124.1(5)
C1' N1 C1 C2 -1.0(13)
C5' N1 C1 C2 -177(2)
C5 N1 C1 C2 2.6(14)
Pt1 N1 C1 C2 -179.8(9)
C1' N1 C1 C6 174.7(11)
C5' N1 C1 C6 -1.4(11)
C5 N1 C1 C6 178.3(9)
Pt1 N1 C1 C6 -4.1(14)
C1 N1 C5' C4' 3.6(11)
C1' N1 C5' C4' -0.8(16)
C5 N1 C5' C4' 3(2)
Pt1 N1 C5' C4' -178.3(11)
N1 C1 C2 C3 -4(2)
C6 C1 C2 C3 -179.1(15)
N1 C5' C4' C3' -0.2(19)
C1 C2 C3 C4 3(3)
C5' C4' C3' C2' 1(2)
C2 C3 C4 C5 -1(2)
C4' C3' C2' C1' -1(3)
C3 C4 C5 N1 -0.2(18)
C1 N1 C5 C4 -0.6(14)
C1' N1 C5 C4 7.4(14)
C5' N1 C5 C4 -0.3(19)
Pt1 N1 C5 C4 -178.9(10)
C3' C2' C1' C6' -175.8(16)
C3' C2' C1' N1 0(2)
C1 N1 C1' C6' 175.0(12)
C5' N1 C1' C6' 177.4(10)
C5 N1 C1' C6' 2.4(12)
Pt1 N1 C1' C6' -6.1(17)
C1 N1 C1' C2' -1.5(12)
C5' N1 C1' C2' 0.9(15)
C5 N1 C1' C2' -174(2)
Pt1 N1 C1' C2' 177.3(8)
