#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:04:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007025.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_7007025
loop_
_publ_author_name
'Liu, Fenghui'
'Chen, Wanzhi'
'Wang, Daqi'
_publ_section_title
;
 Synthesis and characterization of amidate bridged dimeric and
 oligomeric platinum complexes having short platinum-platinum
 interactions.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3445
_journal_page_last               3453
_journal_paper_doi               10.1039/b516410a
_journal_year                    2006
_chemical_formula_moiety         'C10 H32 N6 O2 Pt2, 2(Cl O4), 0.19(H2 O)'
_chemical_formula_sum            'C10 H32.38 Cl2 N6 O10.19 Pt2'
_chemical_formula_weight         860.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 105.043(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.858(12)
_cell_length_b                   9.697(7)
_cell_length_c                   16.759(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2803(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.842
_diffrn_measured_fraction_theta_max 0.842
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3980
_diffrn_reflns_theta_full        24.05
_diffrn_reflns_theta_max         24.05
_diffrn_reflns_theta_min         4.83
_exptl_absorpt_coefficient_mu    10.209
_exptl_absorpt_correction_T_max  0.5793
_exptl_absorpt_correction_T_min  0.2918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1623.6
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.031
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0554
_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)+(0.1310P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                1727
_reflns_number_total             1997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516410a.txt
_cod_data_source_block           bi
_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_sg_symbol_H-M      'C 2/m'
_cod_database_code               7007025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.17276(2) 0.65592(4) 0.68622(2) 0.0398(3) Uani 1 1 d . . .
N1 N 0.0666(5) 0.7080(11) 0.6139(6) 0.054(2) Uani 1 1 d . A .
H1A H 0.0329 0.7125 0.6447 0.082 Uiso 1 1 calc R . .
H1B H 0.0510 0.6445 0.5747 0.082 Uiso 1 1 calc R . .
H1C H 0.0694 0.7896 0.5906 0.082 Uiso 1 1 calc R . .
N2 N 0.2253(5) 0.7109(10) 0.5976(6) 0.052(2) Uani 1 1 d . A .
H2A H 0.2241 0.8023 0.5923 0.078 Uiso 1 1 calc R . .
H2B H 0.2005 0.6725 0.5498 0.078 Uiso 1 1 calc R . .
H2C H 0.2743 0.6822 0.6117 0.078 Uiso 1 1 calc R . .
N3 N 0.2774(5) 0.6169(10) 0.7612(6) 0.055(2) Uani 0.50 1 d P A 1
H3 H 0.3048 0.6877 0.7814 0.066 Uiso 0.50 1 calc PR A 1
N4 N 0.1244(7) 0.6147(10) 0.7783(7) 0.073(3) Uani 0.50 1 d P A 1
H4 H 0.1064 0.6853 0.7983 0.087 Uiso 0.50 1 calc PR A 1
O8 O 0.2774(5) 0.6169(10) 0.7612(6) 0.055(2) Uani 0.50 1 d P A 2
O9 O 0.1244(7) 0.6147(10) 0.7783(7) 0.073(3) Uani 0.50 1 d P A 2
C1 C 0.3083(8) 0.5000 0.7825(9) 0.048(4) Uani 1 2 d SD . .
C2 C 0.3865(11) 0.5000 0.8487(13) 0.085(8) Uani 1 2 d SD . .
C3 C 0.4209(16) 0.6459(18) 0.857(3) 0.21(4) Uani 0.50 1 d PD . .
H3A H 0.3797 0.7124 0.8473 0.318 Uiso 0.50 1 calc PR A .
H3B H 0.4508 0.6585 0.8178 0.318 Uiso 0.50 1 calc PR . .
H3C H 0.4537 0.6582 0.9121 0.318 Uiso 0.50 1 calc PR . .
C3' C 0.4426(14) 0.603(4) 0.825(3) 0.21(4) Uani 0.50 1 d PD . .
H3'1 H 0.4689 0.5591 0.7890 0.318 Uiso 0.50 1 calc PR A .
H3'2 H 0.4800 0.6328 0.8746 0.318 Uiso 0.50 1 calc PR . .
H3'3 H 0.4141 0.6810 0.7982 0.318 Uiso 0.50 1 calc PR . .
C4 C 0.370(2) 0.544(5) 0.9311(13) 0.28(7) Uani 0.50 1 d PD . .
H4A H 0.3440 0.4706 0.9515 0.425 Uiso 0.50 1 calc PR A .
H4B H 0.3372 0.6246 0.9221 0.425 Uiso 0.50 1 calc PR . .
H4C H 0.4177 0.5651 0.9709 0.425 Uiso 0.50 1 calc PR . .
C5 C 0.1160(11) 0.5000 0.8121(11) 0.056(4) Uani 1 2 d S . .
C6 C 0.0902(13) 0.5000 0.8890(11) 0.086(8) Uani 1 2 d SD . .
C7 C 0.0030(12) 0.5000 0.8715(18) 0.124(10) Uani 1 2 d SD . .
H7A H -0.0117 0.5000 0.9227 0.186 Uiso 1 2 calc SR A .
H7B H -0.0174 0.4192 0.8403 0.186 Uiso 0.50 1 calc PR . .
H7C H -0.0174 0.5808 0.8403 0.186 Uiso 0.50 1 calc PR . .
C8 C 0.1206(17) 0.6260(17) 0.9446(11) 0.133(10) Uani 1 1 d D . .
H8A H 0.1017 0.6219 0.9933 0.200 Uiso 1 1 calc R A .
H8B H 0.1027 0.7093 0.9148 0.200 Uiso 1 1 calc R . .
H8C H 0.1763 0.6250 0.9603 0.200 Uiso 1 1 calc R . .
Cl1 Cl 0.0924(2) 1.0000 0.4378(3) 0.0573(11) Uani 1 2 d S . .
O1 O 0.0985(8) 0.8759(15) 0.4783(11) 0.129(5) Uani 1 1 d . . .
O2 O 0.1466(8) 1.0000 0.3918(10) 0.082(4) Uani 1 2 d S . .
O3 O 0.0153(8) 1.0000 0.3865(11) 0.098(5) Uani 1 2 d S . .
Cl2 Cl 0.1174(2) 0.5000 0.3971(3) 0.0625(12) Uani 1 2 d S . .
O4 O 0.1038(10) 0.6174(15) 0.3487(11) 0.132(5) Uani 1 1 d . . .
O5 O 0.0702(10) 0.5000 0.4545(12) 0.097(5) Uani 1 2 d S . .
O6 O 0.1983(9) 0.5000 0.4435(12) 0.103(5) Uani 1 2 d S . .
O7 O 0.243(4) 1.0000 0.787(4) 0.07(3) Uiso 0.19(5) 2 d SP . .
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
N4 Pt1 N3 89.9(5) . . ?
N4 Pt1 N2 175.6(4) . . ?
N3 Pt1 N2 88.6(4) . . ?
N4 Pt1 N1 89.3(5) . . ?
N3 Pt1 N1 176.2(4) . . ?
N2 Pt1 N1 92.0(4) . . ?
N4 Pt1 Pt1 78.4(3) . 6_565 ?
N3 Pt1 Pt1 79.1(3) . 6_565 ?
N2 Pt1 Pt1 105.3(3) . 6_565 ?
N1 Pt1 Pt1 104.4(3) . 6_565 ?
Pt1 N1 H1A 109.5 . . ?
Pt1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Pt1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Pt1 N2 H2A 109.5 . . ?
Pt1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Pt1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C1 N3 Pt1 127.8(8) . . ?
C1 N3 H3 116.1 . . ?
Pt1 N3 H3 116.1 . . ?
C5 N4 Pt1 130.1(9) . . ?
C5 N4 H4 115.0 . . ?
Pt1 N4 H4 115.0 . . ?
O8 C1 N3 126.2(13) 6_565 . ?
N3 C1 N3 126.2(13) 6_565 . ?
O8 C1 C2 116.7(7) 6_565 . ?
N3 C1 C2 116.7(7) 6_565 . ?
N3 C1 C2 116.7(7) . . ?
C3' C2 C3 110.6(11) 6_565 . ?
C3' C2 C3 110.6(11) . 6_565 ?
C3 C2 C3 135(2) . 6_565 ?
C3' C2 C1 110.3(11) . . ?
C3' C2 C1 110.3(11) 6_565 . ?
C3 C2 C1 109.4(8) . . ?
C3 C2 C1 109.4(8) 6_565 . ?
C3' C2 C4 109.7(11) . . ?
C3' C2 C4 134(2) 6_565 . ?
C3 C2 C4 80(4) . . ?
C3 C2 C4 109.8(11) 6_565 . ?
C1 C2 C4 107.1(13) . . ?
C3' C2 C4 134(2) . 6_565 ?
C3' C2 C4 109.7(11) 6_565 6_565 ?
C3 C2 C4 109.8(11) . 6_565 ?
C3 C2 C4 80(4) 6_565 6_565 ?
C1 C2 C4 107.1(13) . 6_565 ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3' H3'1 109.5 . . ?
C2 C3' H3'2 109.5 . . ?
H3'1 C3' H3'2 109.5 . . ?
C2 C3' H3'3 109.5 . . ?
H3'1 C3' H3'3 109.5 . . ?
H3'2 C3' H3'3 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O9 C5 N4 121.5(16) 6_565 . ?
N4 C5 N4 121.5(16) 6_565 . ?
O9 C5 C6 119.2(8) 6_565 . ?
N4 C5 C6 119.2(8) 6_565 . ?
N4 C5 C6 119.2(8) . . ?
C5 C6 C7 111.7(18) . . ?
C5 C6 C8 112.7(12) . . ?
C7 C6 C8 107.5(15) . . ?
C5 C6 C8 112.7(12) . 6_565 ?
C7 C6 C8 107.5(15) . 6_565 ?
C8 C6 C8 104(2) . 6_565 ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 Cl1 O1 122.7(17) 6_575 . ?
O1 Cl1 O2 107.4(8) 6_575 . ?
O1 Cl1 O2 107.4(8) . . ?
O1 Cl1 O3 103.8(7) 6_575 . ?
O1 Cl1 O3 103.8(7) . . ?
O2 Cl1 O3 111.7(11) . . ?
O4 Cl2 O4 110.9(16) 6_565 . ?
O4 Cl2 O5 110.4(9) 6_565 . ?
O4 Cl2 O5 110.4(9) . . ?
O4 Cl2 O6 108.2(9) 6_565 . ?
O4 Cl2 O6 108.2(9) . . ?
O5 Cl2 O6 108.5(12) . . ?
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 N4 1.995(10) . ?
Pt1 N3 1.999(9) . ?
Pt1 N2 2.023(9) . ?
Pt1 N1 2.031(9) . ?
Pt1 Pt1 3.024(2) 6_565 ?
N1 H1A 0.89 . ?
N1 H1B 0.89 . ?
N1 H1C 0.89 . ?
N2 H2A 0.89 . ?
N2 H2B 0.89 . ?
N2 H2C 0.89 . ?
N3 C1 1.271(11) . ?
N3 H3 0.86 . ?
N4 C5 1.275(13) . ?
N4 H4 0.86 . ?
C1 O8 1.271(11) 6_565 ?
C1 N3 1.271(11) 6_565 ?
C1 C2 1.542(19) . ?
C2 C3' 1.534(17) . ?
C2 C3' 1.534(16) 6_565 ?
C2 C3 1.534(15) . ?
C2 C3 1.534(15) 6_565 ?
C2 C4 1.547(17) . ?
C2 C4 1.547(17) 6_565 ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C3' H3'1 0.96 . ?
C3' H3'2 0.96 . ?
C3' H3'3 0.96 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 O9 1.275(13) 6_565 ?
C5 N4 1.275(13) 6_565 ?
C5 C6 1.48(2) . ?
C6 C7 1.508(18) . ?
C6 C8 1.547(16) . ?
C6 C8 1.547(16) 6_565 ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
Cl1 O1 1.372(12) 6_575 ?
Cl1 O1 1.372(12) . ?
Cl1 O2 1.385(13) . ?
Cl1 O3 1.422(16) . ?
Cl2 O4 1.382(13) 6_565 ?
Cl2 O4 1.382(13) . ?
Cl2 O5 1.434(17) . ?
Cl2 O6 1.452(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.89 2.64 3.379(19) 141.2 2_556
N1 H1B O5 0.89 2.52 3.145(17) 128.1 5_566
N1 H1B O5 0.89 2.55 3.361(18) 152.0 .
N1 H1C O1 0.89 2.24 2.968(17) 138.8 .
N2 H2A O6 0.89 2.53 3.269(13) 141.2 7_566
N2 H2B O6 0.89 2.44 3.231(18) 148.8 .
N2 H2C O2 0.89 2.27 3.040(13) 144.3 7_566
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
N4 Pt1 N3 C1 78.9(12) . . . . ?
N2 Pt1 N3 C1 -105.2(12) . . . . ?
N1 Pt1 N3 C1 156(5) . . . . ?
Pt1 Pt1 N3 C1 0.7(12) 6_565 . . . ?
N3 Pt1 N4 C5 -71.3(16) . . . . ?
N2 Pt1 N4 C5 -141(5) . . . . ?
N1 Pt1 N4 C5 112.4(16) . . . . ?
Pt1 Pt1 N4 C5 7.5(15) 6_565 . . . ?
Pt1 N3 C1 O8 -2(3) . . . 6_565 ?
Pt1 N3 C1 N3 -2(3) . . . 6_565 ?
Pt1 N3 C1 C2 -173.6(12) . . . . ?
O8 C1 C2 C3' 137(2) 6_565 . . . ?
N3 C1 C2 C3' 137(2) 6_565 . . . ?
N3 C1 C2 C3' -50(2) . . . . ?
O8 C1 C2 C3' 50(2) 6_565 . . 6_565 ?
N3 C1 C2 C3' 50(2) 6_565 . . 6_565 ?
N3 C1 C2 C3' -137(2) . . . 6_565 ?
O8 C1 C2 C3 172(2) 6_565 . . . ?
N3 C1 C2 C3 172(2) 6_565 . . . ?
N3 C1 C2 C3 -16(3) . . . . ?
O8 C1 C2 C3 16(3) 6_565 . . 6_565 ?
N3 C1 C2 C3 16(3) 6_565 . . 6_565 ?
N3 C1 C2 C3 -172(2) . . . 6_565 ?
O8 C1 C2 C4 -103(2) 6_565 . . . ?
N3 C1 C2 C4 -103(2) 6_565 . . . ?
N3 C1 C2 C4 70(2) . . . . ?
O8 C1 C2 C4 -70(2) 6_565 . . 6_565 ?
N3 C1 C2 C4 -70(2) 6_565 . . 6_565 ?
N3 C1 C2 C4 103(2) . . . 6_565 ?
Pt1 N4 C5 O9 -15(3) . . . 6_565 ?
Pt1 N4 C5 N4 -15(3) . . . 6_565 ?
Pt1 N4 C5 C6 169.5(13) . . . . ?
O9 C5 C6 C7 -87.7(16) 6_565 . . . ?
N4 C5 C6 C7 -87.7(16) 6_565 . . . ?
N4 C5 C6 C7 87.7(16) . . . . ?
O9 C5 C6 C8 151.1(19) 6_565 . . . ?
N4 C5 C6 C8 151.1(19) 6_565 . . . ?
N4 C5 C6 C8 -33(3) . . . . ?
O9 C5 C6 C8 33(3) 6_565 . . 6_565 ?
N4 C5 C6 C8 33(3) 6_565 . . 6_565 ?
N4 C5 C6 C8 -151.1(19) . . . 6_565 ?
