#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/32/8103291.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_8103291
loop_
_publ_author_name
'Kwang Ha'
_publ_section_title
;
 Crystal structure of bis(benzo[h]quinolinium) hexachloroplatinate(IV)
 dihydrate, [C13H10N]2[PtCl6] · 2H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              33
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         '2(C13 H10 N), Cl6 Pt, 2(H2 O)'
_chemical_formula_sum            'C26 H24 Cl6 N2 O2 Pt'
_chemical_formula_weight         804.26
_chemical_name_systematic
; 
Bis(7,8-benzoquinolinium) hexachloroplatinate(IV) - water (1:2)
;
_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                77.275(8)
_cell_angle_beta                 74.195(8)
_cell_angle_gamma                80.075(7)
_cell_formula_units_Z            1
_cell_length_a                   7.222(3)
_cell_length_b                   9.429(4)
_cell_length_c                   10.814(4)
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.70
_cell_volume                     686.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω 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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4234
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.726
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.957
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0355
_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)+(0.0217P)²+0.6813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                2506
_reflns_number_total             2599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3618.cff
_cod_data_source_block           (h-bzqu)2[ptcl6]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               8103291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Pt1 Pt 0.5000 0.5000 0.5000 0.02482(12) Uani 1 2 d S
Cl1 Cl 0.3930(2) 0.53823(17) 0.31025(14) 0.0318(3) Uani 1 1 d .
Cl2 Cl 0.1805(2) 0.50584(17) 0.62177(15) 0.0334(4) Uani 1 1 d .
Cl3 Cl 0.4814(2) 0.75230(16) 0.48388(15) 0.0366(4) Uani 1 1 d .
N1 N 0.1534(7) 0.9852(5) 0.2287(5) 0.0265(11) Uani 1 1 d .
H1N H 0.1076 0.9049 0.2773 0.032 Uiso 1 1 calc R
C1 C 0.1664(9) 1.0915(7) 0.2875(7) 0.0343(15) Uani 1 1 d .
H1 H 0.1241 1.0801 0.3799 0.041 Uiso 1 1 calc R
C2 C 0.2414(9) 1.2192(7) 0.2152(7) 0.0390(17) Uani 1 1 d .
H2 H 0.2545 1.2941 0.2573 0.047 Uiso 1 1 calc R
C3 C 0.2960(9) 1.2341(7) 0.0817(7) 0.0364(16) Uani 1 1 d .
H3 H 0.3458 1.3214 0.0310 0.044 Uiso 1 1 calc R
C4 C 0.2805(8) 1.1244(6) 0.0182(6) 0.0280(14) Uani 1 1 d .
C5 C 0.3369(8) 1.1358(7) -0.1202(6) 0.0328(15) Uani 1 1 d .
H5 H 0.3844 1.2227 -0.1734 0.039 Uiso 1 1 calc R
C6 C 0.3240(8) 1.0245(7) -0.1772(6) 0.0312(14) Uani 1 1 d .
H6 H 0.3600 1.0355 -0.2698 0.037 Uiso 1 1 calc R
C7 C 0.2569(8) 0.8910(6) -0.1000(6) 0.0258(13) Uani 1 1 d .
C8 C 0.2578(8) 0.7707(7) -0.1579(6) 0.0345(15) Uani 1 1 d .
H8 H 0.2987 0.7805 -0.2504 0.041 Uiso 1 1 calc R
C9 C 0.2011(8) 0.6398(7) -0.0847(6) 0.0330(15) Uani 1 1 d .
H9 H 0.2048 0.5599 -0.1260 0.040 Uiso 1 1 calc R
C10 C 0.1383(8) 0.6256(6) 0.0501(6) 0.0302(14) Uani 1 1 d .
H10 H 0.0979 0.5355 0.1010 0.036 Uiso 1 1 calc R
C11 C 0.1337(8) 0.7401(6) 0.1114(6) 0.0245(13) Uani 1 1 d .
H11 H 0.0875 0.7289 0.2036 0.029 Uiso 1 1 calc R
C12 C 0.1969(8) 0.8742(6) 0.0381(5) 0.0214(12) Uani 1 1 d .
C13 C 0.2077(8) 0.9951(6) 0.0967(6) 0.0220(12) Uani 1 1 d .
O1 O 0.0260(6) 0.2125(4) 0.5642(4) 0.0346(10) Uani 1 1 d .
H1A H -0.0511 0.2794 0.5335 0.052 Uiso 1 1 d R
H1B H 0.1189 0.2595 0.5557 0.052 Uiso 1 1 d 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'
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'
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
Cl1 Pt1 Cl1 180.000(1) 2_666 .
Cl1 Pt1 Cl2 90.45(6) 2_666 .
Cl1 Pt1 Cl2 89.55(6) . .
Cl1 Pt1 Cl2 89.55(6) 2_666 2_666
Cl1 Pt1 Cl2 90.45(6) . 2_666
Cl2 Pt1 Cl2 180.0 . 2_666
Cl1 Pt1 Cl3 89.83(6) 2_666 2_666
Cl1 Pt1 Cl3 90.17(6) . 2_666
Cl2 Pt1 Cl3 90.13(6) . 2_666
Cl2 Pt1 Cl3 89.87(6) 2_666 2_666
Cl1 Pt1 Cl3 90.17(6) 2_666 .
Cl1 Pt1 Cl3 89.83(6) . .
Cl2 Pt1 Cl3 89.87(6) . .
Cl2 Pt1 Cl3 90.13(6) 2_666 .
Cl3 Pt1 Cl3 180.000(1) 2_666 .
C1 N1 C13 122.8(5) . .
C1 N1 H1N 118.6 . .
C13 N1 H1N 118.6 . .
N1 C1 C2 120.8(6) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
C3 C2 C1 118.2(6) . .
C3 C2 H2 120.9 . .
C1 C2 H2 120.9 . .
C2 C3 C4 121.7(6) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C3 C4 C13 117.7(6) . .
C3 C4 C5 123.2(6) . .
C13 C4 C5 119.1(5) . .
C6 C5 C4 121.1(6) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C7 120.9(5) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C8 C7 C12 118.3(6) . .
C8 C7 C6 121.2(5) . .
C12 C7 C6 120.4(5) . .
C9 C8 C7 121.9(6) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
C8 C9 C10 119.3(5) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 121.0(6) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C12 120.5(5) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C7 118.9(5) . .
C11 C12 C13 123.3(5) . .
C7 C12 C13 117.8(5) . .
N1 C13 C4 118.8(5) . .
N1 C13 C12 120.6(5) . .
C4 C13 C12 120.6(5) . .
H1A O1 H1B 100.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 Cl1 2.3195(16) 2_666
Pt1 Cl1 2.3195(16) .
Pt1 Cl2 2.3227(16) .
Pt1 Cl2 2.3227(16) 2_666
Pt1 Cl3 2.3297(17) 2_666
Pt1 Cl3 2.3297(17) .
N1 C1 1.327(7) .
N1 C13 1.360(7) .
N1 H1N 0.8800 .
C1 C2 1.391(9) .
C1 H1 0.9500 .
C2 C3 1.371(9) .
C2 H2 0.9500 .
C3 C4 1.396(8) .
C3 H3 0.9500 .
C4 C13 1.416(8) .
C4 C5 1.424(9) .
C5 C6 1.356(8) .
C5 H5 0.9500 .
C6 C7 1.429(8) .
C6 H6 0.9500 .
C7 C8 1.410(8) .
C7 C12 1.417(8) .
C8 C9 1.373(9) .
C8 H8 0.9500 .
C9 C10 1.388(8) .
C9 H9 0.9500 .
C10 C11 1.377(7) .
C10 H10 0.9500 .
C11 C12 1.413(8) .
C11 H11 0.9500 .
C12 C13 1.443(7) .
O1 H1A 0.8400 .
O1 H1B 0.8400 .
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
O1 H1A Cl2 0.84 2.55 3.352(5) 160.4 2_566
O1 H1B Cl2 0.84 2.71 3.389(4) 138.5 .
O1 H1B Cl3 0.84 2.79 3.515(5) 146.2 2_666
N1 H1N O1 0.88 1.93 2.753(6) 155.0 2_566
C1 H1 O1 0.95 2.46 3.277(7) 144.1 1_565
C6 H6 Cl3 0.95 2.83 3.579(6) 137.0 2_675
C11 H11 O1 0.95 2.57 3.486(7) 161.4 2_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
C13 N1 C1 C2 -1.3(9)
N1 C1 C2 C3 1.9(9)
C1 C2 C3 C4 -0.9(9)
C2 C3 C4 C13 -0.7(9)
C2 C3 C4 C5 -179.6(6)
C3 C4 C5 C6 178.2(6)
C13 C4 C5 C6 -0.7(9)
C4 C5 C6 C7 -1.3(9)
C5 C6 C7 C8 -174.9(5)
C5 C6 C7 C12 1.9(9)
C12 C7 C8 C9 0.5(9)
C6 C7 C8 C9 177.4(6)
C7 C8 C9 C10 1.0(9)
C8 C9 C10 C11 -0.6(9)
C9 C10 C11 C12 -1.4(9)
C10 C11 C12 C7 2.8(8)
C10 C11 C12 C13 -175.9(5)
C8 C7 C12 C11 -2.4(8)
C6 C7 C12 C11 -179.3(5)
C8 C7 C12 C13 176.4(5)
C6 C7 C12 C13 -0.5(8)
C1 N1 C13 C4 -0.3(8)
C1 N1 C13 C12 177.8(5)
C3 C4 C13 N1 1.3(8)
C5 C4 C13 N1 -179.8(5)
C3 C4 C13 C12 -176.8(5)
C5 C4 C13 C12 2.1(8)
C11 C12 C13 N1 -0.9(8)
C7 C12 C13 N1 -179.6(5)
C11 C12 C13 C4 177.2(5)
C7 C12 C13 C4 -1.5(8)
