#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/51/2225169.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2225169
loop_
_publ_author_name
'Adarsh, N. N.'
'Krishna Kumar, D.'
'Dastidar, Parthasarathi'
_publ_section_title
;
 3,3'-{Ethane-1,2-diylbis[carbonylbis(azanediyl)]}dipyridinium
 tetrachloridoplatinate(II)
;
_journal_coeditor_code           BT5171
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m270
_journal_paper_doi               10.1107/S1600536810004253
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C14 H18 N6 O2)[Pt Cl4]'
_chemical_formula_moiety         '(C14 H18 N6 O2) 2+ , [Pt Cl4] 2-'
_chemical_formula_sum            'C14 H18 Cl4 N6 O2 Pt'
_chemical_formula_weight         639.23
_chemical_name_systematic
;
3,3'-{Ethane-1,2-diylbis[carbonylbis(azanediyl)]}dipyridinium
tetrachloridoplatinate(II)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.3320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8126(13)
_cell_length_b                   7.0799(5)
_cell_length_c                   15.5765(12)
_cell_measurement_reflns_used    566
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.38
_cell_volume                     1911.4(2)
_computing_cell_refinement
'APEX2 (Bruker, 2006) and SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'Mercury (Macrae et al.,  2006) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008), publCIF (Westrip, 2010) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ-ω scan'
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7045
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    7.924
_exptl_absorpt_correction_T_max  0.6927
_exptl_absorpt_correction_T_min  0.2745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.892
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0252
_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)+(0.0343P)²+6.3133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                1693
_reflns_number_total             1877
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5171.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2225169
_cod_database_fobs_code          2225169
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.5000 0.5000 0.0000 0.01584(10) Uani d S 1 . .
Cl Cl1 0.39171(5) 0.65021(15) -0.07921(6) 0.0228(2) Uani d . 1 . .
Cl Cl2 0.50224(6) 0.69911(14) 0.11747(7) 0.0226(2) Uani d . 1 . .
N N1 0.1742(2) -0.0639(6) -0.1087(3) 0.0250(8) Uani d . 1 . .
H H1 0.139(3) -0.108(7) -0.096(3) 0.030 Uiso d . 1 . .
C C2 0.2331(3) -0.0133(5) -0.0434(3) 0.0193(9) Uani d . 1 . .
H H2 0.2297 -0.0254 0.0163 0.023 Uiso calc R 1 . .
C C3 0.3001(2) 0.0577(6) -0.0639(2) 0.0160(8) Uani d . 1 . .
C C4 0.3007(2) 0.0717(7) -0.1528(3) 0.0223(8) Uani d . 1 . .
H H4 0.3455 0.1183 -0.1690 0.027 Uiso calc R 1 . .
C C5 0.2379(3) 0.0195(6) -0.2176(3) 0.0305(12) Uani d . 1 . .
H H5 0.2391 0.0310 -0.2781 0.037 Uiso calc R 1 . .
C C6 0.1730(3) -0.0497(7) -0.1941(3) 0.0304(10) Uani d . 1 . .
H H6 0.1288 -0.0861 -0.2378 0.036 Uiso calc R 1 . .
N N7 0.36384(19) 0.1145(5) -0.0011(2) 0.0176(7) Uani d . 1 . .
C C8 0.3757(2) 0.0918(6) 0.0896(3) 0.0214(9) Uani d . 1 . .
O O9 0.3290(2) 0.0132(4) 0.1240(3) 0.0367(10) Uani d . 1 . .
N N10 0.4417(2) 0.1661(6) 0.1358(2) 0.0275(9) Uani d . 1 . .
C C11A 0.4643(5) 0.2153(13) 0.2283(5) 0.0202(16) Uiso d P 0.50 . .
H H11A 0.4227 0.1819 0.2582 0.024 Uiso calc PR 0.50 . .
H H11B 0.4740 0.3528 0.2351 0.024 Uiso calc PR 0.50 . .
C C11B 0.4631(5) 0.1063(12) 0.2315(5) 0.0185(16) Uiso d P 0.50 . .
H H11C 0.4728 -0.0314 0.2365 0.022 Uiso calc PR 0.50 . .
H H11D 0.4213 0.1381 0.2614 0.022 Uiso calc PR 0.50 . .
H H7 0.400(3) 0.164(6) -0.020(3) 0.022 Uiso d . 1 . .
H H10 0.467(3) 0.219(7) 0.116(3) 0.032 Uiso d . 1 . .
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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Pt1 Cl1 5_665 . 180.0 ?
Cl1 Pt1 Cl2 5_665 5_665 90.11(4) ?
Cl1 Pt1 Cl2 . 5_665 89.89(4) ?
Cl1 Pt1 Cl2 5_665 . 89.89(4) ?
Cl1 Pt1 Cl2 . . 90.11(4) ?
Cl2 Pt1 Cl2 5_665 . 180.0 ?
C6 N1 C2 . . 124.9(4) ?
C6 N1 H1 . . 118(4) ?
C2 N1 H1 . . 117(4) ?
N1 C2 C3 . . 119.0(4) ?
N1 C2 H2 . . 120.5 ?
C3 C2 H2 . . 120.5 ?
N7 C3 C4 . . 119.4(4) ?
N7 C3 C2 . . 123.4(4) ?
C4 C3 C2 . . 117.2(4) ?
C5 C4 C3 . . 121.3(4) ?
C5 C4 H4 . . 119.3 ?
C3 C4 H4 . . 119.3 ?
C4 C5 C6 . . 119.4(5) ?
C4 C5 H5 . . 120.3 ?
C6 C5 H5 . . 120.3 ?
N1 C6 C5 . . 118.1(4) ?
N1 C6 H6 . . 121.0 ?
C5 C6 H6 . . 121.0 ?
C3 N7 C8 . . 126.6(3) ?
C3 N7 H7 . . 116(3) ?
C8 N7 H7 . . 117(3) ?
O9 C8 N10 . . 123.1(4) ?
O9 C8 N7 . . 122.6(4) ?
N10 C8 N7 . . 114.3(4) ?
C8 N10 C11A . . 129.8(5) ?
C8 N10 C11B . . 114.3(4) ?
C11A N10 C11B . . 30.3(4) ?
C8 N10 H10 . . 122(4) ?
C11A N10 H10 . . 105(4) ?
C11B N10 H10 . . 123(4) ?
N10 C11A C11B . 2_655 107.6(6) ?
N10 C11A H11A . . 110.2 ?
C11B C11A H11A 2_655 . 110.2 ?
N10 C11A H11B . . 110.2 ?
C11B C11A H11B 2_655 . 110.2 ?
H11A C11A H11B . . 108.5 ?
N10 C11B C11A . 2_655 105.2(5) ?
N10 C11B H11C . . 110.7 ?
C11A C11B H11C 2_655 . 110.7 ?
N10 C11B H11D . . 110.7 ?
C11A C11B H11D 2_655 . 110.7 ?
H11C C11B H11D . . 108.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 Cl1 5_665 2.2971(9) ?
Pt1 Cl1 . 2.2971(9) ?
Pt1 Cl2 5_665 2.3028(9) ?
Pt1 Cl2 . 2.3028(9) ?
N1 C6 . 1.330(6) ?
N1 C2 . 1.331(6) ?
N1 H1 . 0.76(5) ?
C2 C3 . 1.397(6) ?
C2 H2 . 0.9500 ?
C3 N7 . 1.377(5) ?
C3 C4 . 1.392(5) ?
C4 C5 . 1.374(7) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.380(7) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
N7 C8 . 1.389(5) ?
N7 H7 . 0.83(5) ?
C8 O9 . 1.223(5) ?
C8 N10 . 1.337(6) ?
N10 C11A . 1.447(8) ?
N10 C11B . 1.511(9) ?
N10 H10 . 0.71(5) ?
C11A C11B 2_655 1.513(10) ?
C11A H11A . 0.9900 ?
C11A H11B . 0.9900 ?
C11B C11A 2_655 1.513(10) ?
C11B H11C . 0.9900 ?
C11B H11D . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 Cl2 7 0.76(5) 2.55(5) 3.259(4) 156(5)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N1 C2 C3 . . . . -1.1(7) ?
N1 C2 C3 N7 . . . . 179.7(4) ?
N1 C2 C3 C4 . . . . 0.2(6) ?
N7 C3 C4 C5 . . . . -178.9(4) ?
C2 C3 C4 C5 . . . . 0.6(6) ?
C3 C4 C5 C6 . . . . -0.5(7) ?
C2 N1 C6 C5 . . . . 1.2(7) ?
C4 C5 C6 N1 . . . . -0.3(7) ?
C4 C3 N7 C8 . . . . -172.8(4) ?
C2 C3 N7 C8 . . . . 7.7(6) ?
C3 N7 C8 O9 . . . . 1.0(7) ?
C3 N7 C8 N10 . . . . -177.7(4) ?
O9 C8 N10 C11A . . . . -17.3(8) ?
N7 C8 N10 C11A . . . . 161.5(6) ?
O9 C8 N10 C11B . . . . 13.7(7) ?
N7 C8 N10 C11B . . . . -167.5(5) ?
C8 N10 C11A C11B . . . 2_655 122.2(6) ?
C11B N10 C11A C11B . . . 2_655 53.4(10) ?
C8 N10 C11B C11A . . . 2_655 -176.5(5) ?
C11A N10 C11B C11A . . . 2_655 -48.3(10) ?
