#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/65/2216572.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_2216572
loop_
_publ_author_name
'Yousefi, Mohammad'
'Ahmadi, Roya'
'Amani, Vahid'
'Khavasi, Hamid Reza'
_publ_section_title
;
 Bis(2,9-dimethyl-1,10-phenanthrolinium) hexachloridoplatinate(IV)
;
_journal_coeditor_code           HK2386
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3114
_journal_page_last               m3115
_journal_paper_doi               10.1107/S1600536807059594
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C14 H13 N2)2 [Pt Cl6]'
_chemical_formula_moiety         '2(C14 H13 N2), Cl6 Pt'
_chemical_formula_sum            'C28 H26 Cl6 N4 Pt'
_chemical_formula_weight         826.31
_chemical_name_systematic
;
Bis(2,9-dimethyl-1,10-phenanthrolinium) hexachloridoplatinate(IV)
;
_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                78.427(9)
_cell_angle_beta                 66.464(8)
_cell_angle_gamma                79.540(9)
_cell_formula_units_Z            1
_cell_length_a                   8.9617(10)
_cell_length_b                   9.2179(10)
_cell_length_c                   9.9930(11)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.25
_cell_volume                     736.70(15)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Stoe IPDSII diffractometer'
_diffrn_measurement_method       'rotation method'
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8112
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.333
_exptl_absorpt_correction_T_max  0.265
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(shape of crystal determined optically)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.932
_refine_diff_density_min         -3.197
_refine_ls_extinction_coef       0.061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0772P)²+0.2717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                3813
_reflns_number_total             3817
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2386.cif
_cod_data_source_block           I
_cod_original_cell_volume        736.70(14)
_cod_database_code               2216572
_cod_database_fobs_code          2216572
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pt Pt1 0.0000 0.5000 0.0000 0.01485(12) Uani d S 1
Cl Cl1 -0.24815(12) 0.59692(11) -0.02163(13) 0.0257(2) Uani d . 1
Cl Cl2 -0.03063(12) 0.26384(11) -0.02698(12) 0.02210(19) Uani d . 1
Cl Cl3 -0.13725(14) 0.43950(12) 0.25290(11) 0.0255(2) Uani d . 1
N N1 -0.2722(5) 0.1814(4) 0.5578(4) 0.0221(6) Uani d . 1
N N2 -0.3408(4) 0.1347(4) 0.3301(4) 0.0205(6) Uani d . 1
H H2 -0.349(8) 0.228(7) 0.356(7) 0.021(14) Uiso d . 1
C C1 -0.2682(9) 0.3619(6) 0.7008(6) 0.0383(12) Uani d . 1
H H1A -0.3821 0.3974 0.7250 0.046 Uiso calc R 1
H H1B -0.2035 0.4245 0.6157 0.046 Uiso calc R 1
H H1C -0.2385 0.3644 0.7825 0.046 Uiso calc R 1
C C2 -0.2375(6) 0.2055(5) 0.6681(5) 0.0254(8) Uani d . 1
C C3 -0.1730(6) 0.0873(5) 0.7538(5) 0.0254(8) Uani d . 1
H H3 -0.1484 0.1082 0.8295 0.031 Uiso calc R 1
C C4 -0.1473(6) -0.0565(5) 0.7255(5) 0.0243(8) Uani d . 1
H H4 -0.1068 -0.1338 0.7819 0.029 Uiso calc R 1
C C5 -0.1839(5) -0.0844(5) 0.6073(4) 0.0210(7) Uani d . 1
C C6 -0.1628(6) -0.2299(5) 0.5680(5) 0.0244(8) Uani d . 1
H H6 -0.1193 -0.3109 0.6186 0.029 Uiso calc R 1
C C7 -0.2057(6) -0.2517(5) 0.4571(5) 0.0238(7) Uani d . 1
H H7 -0.1934 -0.3474 0.4347 0.029 Uiso calc R 1
C C8 -0.2693(5) -0.1287(5) 0.3755(4) 0.0203(7) Uani d . 1
C C9 -0.3174(5) -0.1435(5) 0.2607(5) 0.0250(8) Uani d . 1
H H9 -0.3103 -0.2373 0.2361 0.030 Uiso calc R 1
C C10 -0.3751(5) -0.0186(6) 0.1850(5) 0.0257(8) Uani d . 1
H H10 -0.4069 -0.0288 0.1098 0.031 Uiso calc R 1
C C11 -0.3858(5) 0.1233(5) 0.2207(5) 0.0228(7) Uani d . 1
C C12 -0.4467(6) 0.2634(6) 0.1432(5) 0.0288(9) Uani d . 1
H H12A -0.3630 0.3294 0.1003 0.035 Uiso calc R 1
H H12B -0.5425 0.3111 0.2128 0.035 Uiso calc R 1
H H12C -0.4738 0.2395 0.0671 0.035 Uiso calc R 1
C C13 -0.2848(5) 0.0152(4) 0.4093(4) 0.0178(6) Uani d . 1
C C14 -0.2458(5) 0.0393(4) 0.5291(4) 0.0185(7) Uani 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'
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'
Cl Cl 0.1484 0.1585 '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 . 2_565 180 ?
Cl1 Pt1 Cl2 . . 91.41(4) yes
Cl1 Pt1 Cl2 2_565 . 88.59(4) ?
Cl1 Pt1 Cl2 . 2_565 88.59(4) yes
Cl1 Pt1 Cl2 2_565 2_565 91.41(4) ?
Cl2 Pt1 Cl2 . 2_565 180 ?
Cl1 Pt1 Cl3 . 2_565 90.59(4) yes
Cl1 Pt1 Cl3 2_565 2_565 89.41(4) ?
Cl2 Pt1 Cl3 . 2_565 91.76(4) yes
Cl2 Pt1 Cl3 2_565 2_565 88.24(4) ?
Cl1 Pt1 Cl3 . . 89.41(4) yes
Cl1 Pt1 Cl3 2_565 . 90.59(4) ?
Cl2 Pt1 Cl3 . . 88.24(4) yes
Cl2 Pt1 Cl3 2_565 . 91.76(4) ?
Cl3 Pt1 Cl3 2_565 . 180 ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C3 . . 121.8(4) ?
N1 C2 C1 . . 117.6(4) ?
C3 C2 C1 . . 120.5(4) ?
C4 C3 C2 . . 120.6(4) ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
C3 C4 C5 . . 118.3(4) ?
C3 C4 H4 . . 120.9 ?
C5 C4 H4 . . 120.9 ?
C14 C5 C4 . . 116.8(4) ?
C14 C5 C6 . . 120.0(4) ?
C4 C5 C6 . . 123.3(4) ?
C7 C6 C5 . . 121.0(4) ?
C7 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
C6 C7 C8 . . 120.6(4) ?
C6 C7 H7 . . 119.7 ?
C8 C7 H7 . . 119.7 ?
C13 C8 C9 . . 117.6(4) ?
C13 C8 C7 . . 118.9(4) ?
C9 C8 C7 . . 123.5(4) ?
C10 C9 C8 . . 120.0(4) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C9 C10 C11 . . 120.5(4) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
N2 C11 C10 . . 118.5(4) ?
N2 C11 C12 . . 118.1(4) ?
C10 C11 C12 . . 123.4(4) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N2 C13 C8 . . 120.0(4) ?
N2 C13 C14 . . 118.9(3) ?
C8 C13 C14 . . 121.1(4) ?
N1 C14 C5 . . 124.9(4) ?
N1 C14 C13 . . 116.8(4) ?
C5 C14 C13 . . 118.3(4) ?
C2 N1 C14 . . 117.6(4) ?
C11 N2 C13 . . 123.4(4) ?
C11 N2 H2 . . 119(4) ?
C13 N2 H2 . . 117(4) ?
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 . 2.3184(10) yes
Pt1 Cl1 2_565 2.3184(10) ?
Pt1 Cl2 . 2.3235(9) yes
Pt1 Cl2 2_565 2.3235(9) ?
Pt1 Cl3 2_565 2.3263(11) ?
Pt1 Cl3 . 2.3263(11) yes
N2 H2 . 0.93(7) ?
C1 C2 . 1.495(6) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 N1 . 1.325(6) ?
C2 C3 . 1.432(6) ?
C3 C4 . 1.370(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.426(6) ?
C4 H4 . 0.9300 ?
C5 C14 . 1.407(6) ?
C5 C6 . 1.431(6) ?
C6 C7 . 1.369(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.429(6) ?
C7 H7 . 0.9300 ?
C8 C13 . 1.403(5) ?
C8 C9 . 1.414(6) ?
C9 C10 . 1.383(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.400(6) ?
C10 H10 . 0.9300 ?
C11 N2 . 1.336(5) ?
C11 C12 . 1.498(6) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 N2 . 1.364(5) ?
C13 C14 . 1.441(5) ?
C14 N1 . 1.355(5) ?
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_publ_flag
N2 H2 Cl3 0.93(7) 2.73(7) 3.418(4) 132(5) yes
N2 H2 N1 0.93(7) 2.32(7) 2.711(6) 105(5) yes
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
N1 C2 C3 C4 -1.0(7)
C1 C2 C3 C4 179.0(5)
C2 C3 C4 C5 0.9(7)
C3 C4 C5 C14 -0.5(6)
C3 C4 C5 C6 -179.6(4)
C14 C5 C6 C7 -1.6(7)
C4 C5 C6 C7 177.5(4)
C5 C6 C7 C8 1.4(7)
C6 C7 C8 C13 0.9(6)
C6 C7 C8 C9 -179.4(4)
C13 C8 C9 C10 0.9(6)
C7 C8 C9 C10 -178.8(4)
C8 C9 C10 C11 0.2(6)
C9 C10 C11 N2 -0.7(6)
C9 C10 C11 C12 179.9(4)
C9 C8 C13 N2 -1.6(6)
C7 C8 C13 N2 178.1(4)
C9 C8 C13 C14 177.1(4)
C7 C8 C13 C14 -3.2(6)
C4 C5 C14 N1 0.2(6)
C6 C5 C14 N1 179.3(4)
C4 C5 C14 C13 -179.8(4)
C6 C5 C14 C13 -0.6(6)
N2 C13 C14 N1 1.8(5)
C8 C13 C14 N1 -176.9(4)
N2 C13 C14 C5 -178.3(4)
C8 C13 C14 C5 3.1(6)
C3 C2 N1 C14 0.6(7)
C1 C2 N1 C14 -179.4(4)
C5 C14 N1 C2 -0.2(6)
C13 C14 N1 C2 179.8(4)
C10 C11 N2 C13 0.0(6)
C12 C11 N2 C13 179.4(4)
C8 C13 N2 C11 1.2(6)
C14 C13 N2 C11 -177.5(4)
