#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/44/2234469.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_2234469
loop_
_publ_author_name
'Ha, Kwang'
_publ_section_title
;
 cis-Dichloridobis(quinoline-κN)platinum(II) nitromethane
 monosolvate
;
_journal_coeditor_code           XU5489
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m491
_journal_paper_doi               10.1107/S1600536812012469
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pt Cl2 (C9 H7 N)2], C H3 N O2'
_chemical_formula_moiety         'C18 H14 Cl2 N2 Pt, C H3 N O2'
_chemical_formula_sum            'C19 H17 Cl2 N3 O2 Pt'
_chemical_formula_weight         585.35
_chemical_name_systematic
;
cis-Dichloridobis(quinoline-κN)platinum(II) nitromethane
monosolvate
;
_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
_cell_angle_alpha                104.2440(10)
_cell_angle_beta                 101.9130(10)
_cell_angle_gamma                113.8340(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6204(5)
_cell_length_b                   10.3698(5)
_cell_length_c                   11.6946(6)
_cell_measurement_reflns_used    4362
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.40
_cell_volume                     970.87(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6035
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.521
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.754134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.692
_refine_diff_density_min         -1.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0299
_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)+(0.0000P)²+7.8267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                3342
_reflns_number_total             3707
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu5489.cif
_cod_data_source_block           I
_cod_original_cell_volume        970.87(8)
_cod_database_code               2234469
_cod_database_fobs_code          2234469
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
_atom_site_symmetry_multiplicity
Pt Pt1 0.24674(4) 0.27007(3) 0.45574(3) 0.02575(10) Uani d . 1 1
Cl Cl1 0.0985(2) 0.3934(2) 0.48336(18) 0.0326(4) Uani d . 1 1
Cl Cl2 0.2977(3) 0.2747(3) 0.65828(18) 0.0395(5) Uani d . 1 1
N N1 0.3854(7) 0.1676(7) 0.4262(6) 0.0245(13) Uani d . 1 1
N N2 0.2011(7) 0.2682(7) 0.2765(6) 0.0252(13) Uani d . 1 1
C C1 0.5394(9) 0.2527(9) 0.4458(7) 0.0284(16) Uani d . 1 1
H H1 0.5840 0.3595 0.4829 0.034 Uiso calc R 1 1
C C2 0.6416(10) 0.1950(9) 0.4153(7) 0.0327(18) Uani d . 1 1
H H2 0.7528 0.2614 0.4333 0.039 Uiso calc R 1 1
C C3 0.5792(10) 0.0430(9) 0.3596(7) 0.0310(17) Uani d . 1 1
H H3 0.6456 0.0013 0.3368 0.037 Uiso calc R 1 1
C C4 0.4121(9) -0.0533(9) 0.3356(7) 0.0279(16) Uani d . 1 1
C C5 0.3400(10) -0.2136(9) 0.2791(7) 0.0345(18) Uani d . 1 1
H H5 0.4021 -0.2590 0.2533 0.041 Uiso calc R 1 1
C C6 0.1834(10) -0.3010(9) 0.2622(7) 0.0358(19) Uani d . 1 1
H H6 0.1349 -0.4078 0.2213 0.043 Uiso calc R 1 1
C C7 0.0899(10) -0.2368(9) 0.3042(7) 0.0331(18) Uani d . 1 1
H H7 -0.0189 -0.3013 0.2944 0.040 Uiso calc R 1 1
C C8 0.1541(9) -0.0833(8) 0.3586(6) 0.0274(16) Uani d . 1 1
H H8 0.0909 -0.0407 0.3869 0.033 Uiso calc R 1 1
C C9 0.3187(8) 0.0128(8) 0.3725(6) 0.0218(14) Uani d . 1 1
C C10 0.3191(11) 0.3682(9) 0.2522(8) 0.0331(18) Uani d . 1 1
H H10 0.4228 0.4291 0.3160 0.040 Uiso calc R 1 1
C C11 0.2975(11) 0.3873(9) 0.1381(8) 0.041(2) Uani d . 1 1
H H11 0.3854 0.4592 0.1243 0.049 Uiso calc R 1 1
C C12 0.1504(12) 0.3031(9) 0.0463(8) 0.044(2) Uani d . 1 1
H H12 0.1338 0.3173 -0.0316 0.053 Uiso calc R 1 1
C C13 0.0218(10) 0.1942(9) 0.0665(7) 0.0333(18) Uani d . 1 1
C C14 -0.1344(12) 0.1003(11) -0.0233(8) 0.044(2) Uani d . 1 1
H H14 -0.1561 0.1111 -0.1024 0.052 Uiso calc R 1 1
C C15 -0.2533(12) -0.0033(11) -0.0024(8) 0.049(2) Uani d . 1 1
H H15 -0.3571 -0.0651 -0.0660 0.059 Uiso calc R 1 1
C C16 -0.2242(10) -0.0207(10) 0.1153(8) 0.040(2) Uani d . 1 1
H H16 -0.3084 -0.0954 0.1300 0.048 Uiso calc R 1 1
C C17 -0.0761(10) 0.0692(9) 0.2076(7) 0.0343(18) Uani d . 1 1
H H17 -0.0582 0.0585 0.2869 0.041 Uiso calc R 1 1
C C18 0.0508(9) 0.1783(8) 0.1850(7) 0.0275(16) Uani d . 1 1
O O1 0.8350(9) 0.4264(8) 0.0474(7) 0.067(2) Uani d . 1 1
O O2 0.5859(11) 0.3279(13) 0.0137(9) 0.112(4) Uani d . 1 1
N N3 0.7193(10) 0.3685(8) 0.0788(7) 0.0438(18) Uani d . 1 1
C C19 0.7469(14) 0.3484(11) 0.1983(9) 0.061(3) Uani d . 1 1
H H19A 0.7237 0.4160 0.2566 0.091 Uiso calc R 1 1
H H19B 0.8600 0.3726 0.2334 0.091 Uiso calc R 1 1
H H19C 0.6756 0.2430 0.1857 0.091 Uiso calc R 1 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'
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_publ_flag
N2 Pt1 N1 90.3(2) y
N2 Pt1 Cl1 87.40(17) ?
N1 Pt1 Cl1 176.81(17) ?
N2 Pt1 Cl2 179.33(17) ?
N1 Pt1 Cl2 90.30(17) ?
Cl1 Pt1 Cl2 91.99(7) y
C1 N1 C9 118.8(6) ?
C1 N1 Pt1 118.8(5) ?
C9 N1 Pt1 121.9(5) ?
C10 N2 C18 119.4(7) ?
C10 N2 Pt1 117.8(5) ?
C18 N2 Pt1 122.5(5) ?
N1 C1 C2 123.9(7) ?
N1 C1 H1 118.1 ?
C2 C1 H1 118.1 ?
C3 C2 C1 118.9(8) ?
C3 C2 H2 120.5 ?
C1 C2 H2 120.5 ?
C2 C3 C4 118.9(7) ?
C2 C3 H3 120.5 ?
C4 C3 H3 120.5 ?
C9 C4 C5 119.6(7) ?
C9 C4 C3 118.7(7) ?
C5 C4 C3 121.7(7) ?
C6 C5 C4 119.9(7) ?
C6 C5 H5 120.0 ?
C4 C5 H5 120.0 ?
C5 C6 C7 121.2(7) ?
C5 C6 H6 119.4 ?
C7 C6 H6 119.4 ?
C8 C7 C6 120.8(8) ?
C8 C7 H7 119.6 ?
C6 C7 H7 119.6 ?
C7 C8 C9 119.0(7) ?
C7 C8 H8 120.5 ?
C9 C8 H8 120.5 ?
N1 C9 C4 120.6(7) ?
N1 C9 C8 120.0(6) ?
C4 C9 C8 119.4(7) ?
N2 C10 C11 122.9(8) ?
N2 C10 H10 118.5 ?
C11 C10 H10 118.5 ?
C12 C11 C10 119.6(8) ?
C12 C11 H11 120.2 ?
C10 C11 H11 120.2 ?
C11 C12 C13 119.8(8) ?
C11 C12 H12 120.1 ?
C13 C12 H12 120.1 ?
C14 C13 C12 124.0(8) ?
C14 C13 C18 117.6(8) ?
C12 C13 C18 118.3(7) ?
C15 C14 C13 122.9(8) ?
C15 C14 H14 118.6 ?
C13 C14 H14 118.6 ?
C14 C15 C16 119.6(8) ?
C14 C15 H15 120.2 ?
C16 C15 H15 120.2 ?
C17 C16 C15 120.4(9) ?
C17 C16 H16 119.8 ?
C15 C16 H16 119.8 ?
C16 C17 C18 120.0(8) ?
C16 C17 H17 120.0 ?
C18 C17 H17 120.0 ?
N2 C18 C17 120.6(7) ?
N2 C18 C13 119.9(7) ?
C17 C18 C13 119.4(7) ?
O2 N3 O1 121.4(9) ?
O2 N3 C19 120.1(9) ?
O1 N3 C19 118.5(8) ?
N3 C19 H19A 109.5 ?
N3 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
N3 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N1 2.045(6) y
Pt1 N2 2.045(6) y
Pt1 Cl1 2.2881(18) y
Pt1 Cl2 2.3019(19) y
N1 C1 1.315(9) ?
N1 C9 1.375(9) ?
N2 C10 1.331(10) ?
N2 C18 1.373(9) ?
C1 C2 1.403(11) ?
C1 H1 0.9500 ?
C2 C3 1.355(11) ?
C2 H2 0.9500 ?
C3 C4 1.428(11) ?
C3 H3 0.9500 ?
C4 C9 1.405(10) ?
C4 C5 1.420(11) ?
C5 C6 1.348(12) ?
C5 H5 0.9500 ?
C6 C7 1.413(11) ?
C6 H6 0.9500 ?
C7 C8 1.366(10) ?
C7 H7 0.9500 ?
C8 C9 1.438(10) ?
C8 H8 0.9500 ?
C10 C11 1.383(11) ?
C10 H10 0.9500 ?
C11 C12 1.353(13) ?
C11 H11 0.9500 ?
C12 C13 1.409(12) ?
C12 H12 0.9500 ?
C13 C14 1.404(12) ?
C13 C18 1.420(10) ?
C14 C15 1.332(13) ?
C14 H14 0.9500 ?
C15 C16 1.418(12) ?
C15 H15 0.9500 ?
C16 C17 1.364(11) ?
C16 H16 0.9500 ?
C17 C18 1.416(11) ?
C17 H17 0.9500 ?
O1 N3 1.213(10) ?
O2 N3 1.185(11) ?
N3 C19 1.450(11) ?
C19 H19A 0.9800 ?
C19 H19B 0.9800 ?
C19 H19C 0.9800 ?
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
C16 H16 O2 2 0.95 2.59 3.323(13) 134.1
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
N2 Pt1 N1 C1 86.5(6)
Cl2 Pt1 N1 C1 -93.2(5)
N2 Pt1 N1 C9 -85.6(5)
Cl2 Pt1 N1 C9 94.7(5)
N1 Pt1 N2 C10 -75.1(5)
Cl1 Pt1 N2 C10 102.7(5)
N1 Pt1 N2 C18 111.0(5)
Cl1 Pt1 N2 C18 -71.3(5)
C9 N1 C1 C2 -0.1(11)
Pt1 N1 C1 C2 -172.4(6)
N1 C1 C2 C3 1.6(11)
C1 C2 C3 C4 -0.9(11)
C2 C3 C4 C9 -1.0(10)
C2 C3 C4 C5 -179.1(7)
C9 C4 C5 C6 -0.5(11)
C3 C4 C5 C6 177.6(7)
C4 C5 C6 C7 -2.5(12)
C5 C6 C7 C8 2.7(12)
C6 C7 C8 C9 0.2(11)
C1 N1 C9 C4 -1.9(10)
Pt1 N1 C9 C4 170.2(5)
C1 N1 C9 C8 175.3(6)
Pt1 N1 C9 C8 -12.6(9)
C5 C4 C9 N1 -179.4(7)
C3 C4 C9 N1 2.5(10)
C5 C4 C9 C8 3.3(10)
C3 C4 C9 C8 -174.8(6)
C7 C8 C9 N1 179.6(7)
C7 C8 C9 C4 -3.1(10)
C18 N2 C10 C11 0.5(11)
Pt1 N2 C10 C11 -173.6(6)
N2 C10 C11 C12 0.8(12)
C10 C11 C12 C13 -1.6(13)
C11 C12 C13 C14 -179.2(8)
C11 C12 C13 C18 1.1(12)
C12 C13 C14 C15 179.1(9)
C18 C13 C14 C15 -1.2(13)
C13 C14 C15 C16 0.5(14)
C14 C15 C16 C17 0.9(14)
C15 C16 C17 C18 -1.5(13)
C10 N2 C18 C17 178.9(7)
Pt1 N2 C18 C17 -7.2(9)
C10 N2 C18 C13 -1.0(10)
Pt1 N2 C18 C13 172.8(5)
C16 C17 C18 N2 -179.2(7)
C16 C17 C18 C13 0.7(11)
C14 C13 C18 N2 -179.5(7)
C12 C13 C18 N2 0.2(11)
C14 C13 C18 C17 0.6(11)
C12 C13 C18 C17 -179.7(7)
