#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/97/2239741.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_2239741
loop_
_publ_author_name
'Nguyen Thi Thanh, Chi'
'Nguyen Bich, Ngan'
'Van Meervelt, Luc'
_publ_section_title
;
 Crystal structure of
 chlorido(piperidine-κN)(quinoline-2-carboxylato-κ²N,O)platinum(II)
;
_journal_coeditor_code           WM0005
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              36
_journal_page_last               38
_journal_paper_doi               10.1107/S160053681401191X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pt (C10 H6 N O2) Cl (C5 H11 N)]'
_chemical_formula_moiety         'C15 H17 Cl N2 O2 Pt'
_chemical_formula_sum            'C15 H17 Cl N2 O2 Pt'
_chemical_formula_weight         487.85
_chemical_name_systematic
Chlorido(piperidine-kN)(quinoline-2-carboxylato-κ²N,O)platinum(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.542(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.7542(8)
_cell_length_b                   9.7540(3)
_cell_length_c                   14.0139(5)
_cell_measurement_reflns_used    16449
_cell_measurement_temperature    199.9(2)
_cell_measurement_theta_max      29.7900
_cell_measurement_theta_min      3.3990
_cell_volume                     3095.77(18)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      199.9(2)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9293
_diffrn_measurement_device_type
;
Agilent SuperNova (single source at offset, Eos detector) diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31419
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    9.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0118P)²+9.1380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0345
_reflns_number_gt                2951
_reflns_number_total             3166
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm0005sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        3095.78(19)
_cod_database_code               2239741
_cod_database_fobs_code          2239741
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_symmetry_multiplicity
C C1 0.29348(12) 0.6098(3) 0.5028(2) 0.0268(6) Uani d . 1 1
C C2 0.25609(13) 0.5746(3) 0.4211(2) 0.0327(7) Uani d . 1 1
H H2 0.2227 0.5176 0.4264 0.039 Uiso calc R 1 1
C C3 0.26831(14) 0.6232(3) 0.3338(2) 0.0354(7) Uani d . 1 1
H H3 0.2432 0.6014 0.2777 0.042 Uiso calc R 1 1
C C4 0.31811(14) 0.7052(3) 0.3278(2) 0.0324(7) Uani d . 1 1
C C5 0.33360(18) 0.7554(4) 0.2386(2) 0.0432(8) Uani d . 1 1
H H5 0.3085 0.7372 0.1818 0.052 Uiso calc R 1 1
C C6 0.38367(19) 0.8290(4) 0.2332(2) 0.0516(10) Uani d . 1 1
H H6 0.3934 0.8625 0.1730 0.062 Uiso calc R 1 1
C C7 0.42105(18) 0.8556(4) 0.3167(2) 0.0503(9) Uani d . 1 1
H H7 0.4565 0.9057 0.3121 0.060 Uiso calc R 1 1
C C8 0.40769(16) 0.8111(3) 0.4047(2) 0.0400(8) Uani d . 1 1
H H8 0.4336 0.8309 0.4603 0.048 Uiso calc R 1 1
C C9 0.35561(14) 0.7362(3) 0.4130(2) 0.0285(6) Uani d . 1 1
C C10 0.28109(13) 0.5514(3) 0.5984(2) 0.0318(7) Uani d . 1 1
C C11 0.42217(15) 0.5840(3) 0.8206(2) 0.0402(8) Uani d . 1 1
H H11A 0.4518 0.5401 0.7832 0.048 Uiso calc R 1 1
H H11B 0.3857 0.5281 0.8125 0.048 Uiso calc R 1 1
C C12 0.44551(16) 0.5867(4) 0.9262(3) 0.0479(9) Uani d . 1 1
H H12A 0.4509 0.4914 0.9499 0.058 Uiso calc R 1 1
H H12B 0.4845 0.6323 0.9333 0.058 Uiso calc R 1 1
C C13 0.40413(18) 0.6613(5) 0.9861(2) 0.0550(10) Uani d . 1 1
H H13A 0.4225 0.6690 1.0528 0.066 Uiso calc R 1 1
H H13B 0.3671 0.6083 0.9869 0.066 Uiso calc R 1 1
C C14 0.39015(16) 0.8039(4) 0.9459(2) 0.0443(9) Uani d . 1 1
H H14A 0.4263 0.8607 0.9527 0.053 Uiso calc R 1 1
H H14B 0.3604 0.8481 0.9828 0.053 Uiso calc R 1 1
C C15 0.36650(13) 0.7956(3) 0.8404(2) 0.0337(7) Uani d . 1 1
H H15A 0.3285 0.7455 0.8344 0.040 Uiso calc R 1 1
H H15B 0.3591 0.8893 0.8150 0.040 Uiso calc R 1 1
Cl Cl1 0.45271(3) 0.88368(8) 0.62745(5) 0.03279(16) Uani d . 1 1
N N1 0.34113(10) 0.6894(2) 0.50082(16) 0.0255(5) Uani d . 1 1
N N2 0.40915(10) 0.7240(2) 0.78242(16) 0.0264(5) Uani d . 1 1
H H2A 0.4443 0.7733 0.7893 0.032 Uiso calc R 1 1
O O1 0.31888(9) 0.5856(2) 0.66939(14) 0.0369(5) Uani d . 1 1
O O2 0.23904(10) 0.4760(3) 0.60452(16) 0.0433(6) Uani d . 1 1
Pt Pt1 0.380802(4) 0.720087(11) 0.639573(7) 0.02386(4) Uani d . 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'
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
C2 C1 C10 118.8(3)
N1 C1 C2 123.8(3)
N1 C1 C10 117.4(2)
C1 C2 H2 120.4
C3 C2 C1 119.1(3)
C3 C2 H2 120.4
C2 C3 H3 120.3
C2 C3 C4 119.3(3)
C4 C3 H3 120.3
C3 C4 C5 121.6(3)
C3 C4 C9 119.5(3)
C5 C4 C9 118.9(3)
C4 C5 H5 119.5
C6 C5 C4 120.9(3)
C6 C5 H5 119.5
C5 C6 H6 120.1
C5 C6 C7 119.8(3)
C7 C6 H6 120.1
C6 C7 H7 119.2
C8 C7 C6 121.6(3)
C8 C7 H7 119.2
C7 C8 H8 120.0
C7 C8 C9 120.1(3)
C9 C8 H8 120.0
C8 C9 C4 118.7(3)
N1 C9 C4 119.9(3)
N1 C9 C8 121.4(3)
O1 C10 C1 114.8(3)
O2 C10 C1 120.5(3)
O2 C10 O1 124.7(3)
H11A C11 H11B 107.9
C12 C11 H11A 109.2
C12 C11 H11B 109.2
N2 C11 H11A 109.2
N2 C11 H11B 109.2
N2 C11 C12 111.9(3)
C11 C12 H12A 109.3
C11 C12 H12B 109.3
H12A C12 H12B 107.9
C13 C12 C11 111.8(3)
C13 C12 H12A 109.3
C13 C12 H12B 109.3
C12 C13 H13A 109.5
C12 C13 H13B 109.5
C12 C13 C14 110.8(3)
H13A C13 H13B 108.1
C14 C13 H13A 109.5
C14 C13 H13B 109.5
C13 C14 H14A 109.5
C13 C14 H14B 109.5
C13 C14 C15 110.6(3)
H14A C14 H14B 108.1
C15 C14 H14A 109.5
C15 C14 H14B 109.5
C14 C15 H15A 109.4
C14 C15 H15B 109.4
H15A C15 H15B 108.0
N2 C15 C14 111.4(3)
N2 C15 H15A 109.4
N2 C15 H15B 109.4
C1 N1 C9 118.3(2)
C1 N1 Pt1 110.10(18)
C9 N1 Pt1 131.61(19)
C11 N2 C15 110.5(2)
C11 N2 H2A 107.4
C11 N2 Pt1 111.61(18)
C15 N2 H2A 107.4
C15 N2 Pt1 112.37(17)
Pt1 N2 H2A 107.4
C10 O1 Pt1 115.95(19)
N1 Pt1 Cl1 106.11(7)
N2 Pt1 Cl1 84.26(7)
N2 Pt1 N1 169.63(9)
O1 Pt1 Cl1 171.99(6)
O1 Pt1 N1 81.38(9)
O1 Pt1 N2 88.26(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.402(4)
C1 C10 1.507(4)
C1 N1 1.336(4)
C2 H2 0.9500
C2 C3 1.365(4)
C3 H3 0.9500
C3 C4 1.396(5)
C4 C5 1.419(4)
C4 C9 1.432(4)
C5 H5 0.9500
C5 C6 1.355(5)
C6 H6 0.9500
C6 C7 1.403(5)
C7 H7 0.9500
C7 C8 1.369(5)
C8 H8 0.9500
C8 C9 1.407(5)
C9 N1 1.382(4)
C10 O1 1.295(3)
C10 O2 1.217(4)
C11 H11A 0.9900
C11 H11B 0.9900
C11 C12 1.524(4)
C11 N2 1.486(4)
C12 H12A 0.9900
C12 H12B 0.9900
C12 C13 1.507(6)
C13 H13A 0.9900
C13 H13B 0.9900
C13 C14 1.522(5)
C14 H14A 0.9900
C14 H14B 0.9900
C14 C15 1.526(4)
C15 H15A 0.9900
C15 H15B 0.9900
C15 N2 1.497(4)
Cl1 Pt1 2.3035(7)
N1 Pt1 2.085(2)
N2 H2A 0.9300
N2 Pt1 2.043(2)
O1 Pt1 1.999(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2A Cl1 1_555 1_555 2_656 0.93 2.74 3.624(2) 160 y
C3 H3 O2 1_555 1_555 6_565 0.96 2.53 3.360(4) 145 y
C8 H8 Cl1 1_555 1_555 1_555 0.95 2.40 3.268(3) 152 y
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
C1 C2 C3 C4 0.8(5)
C1 C10 O1 Pt1 5.1(3)
C1 N1 Pt1 Cl1 -171.51(17)
C1 N1 Pt1 N2 8.6(6)
C1 N1 Pt1 O1 5.58(18)
C2 C1 C10 O1 177.8(3)
C2 C1 C10 O2 -0.7(4)
C2 C1 N1 C9 -2.1(4)
C2 C1 N1 Pt1 177.6(2)
C2 C3 C4 C5 178.4(3)
C2 C3 C4 C9 0.4(4)
C3 C4 C5 C6 -176.6(3)
C3 C4 C9 C8 175.7(3)
C3 C4 C9 N1 -2.5(4)
C4 C5 C6 C7 0.3(6)
C4 C9 N1 C1 3.3(4)
C4 C9 N1 Pt1 -176.4(2)
C5 C4 C9 C8 -2.3(4)
C5 C4 C9 N1 179.4(3)
C5 C6 C7 C8 -1.3(6)
C6 C7 C8 C9 0.3(6)
C7 C8 C9 C4 1.5(5)
C7 C8 C9 N1 179.7(3)
C8 C9 N1 C1 -174.9(3)
C8 C9 N1 Pt1 5.4(4)
C9 C4 C5 C6 1.4(5)
C9 N1 Pt1 Cl1 8.2(3)
C9 N1 Pt1 N2 -171.6(4)
C9 N1 Pt1 O1 -174.7(3)
C10 C1 C2 C3 -177.6(3)
C10 C1 N1 C9 175.6(2)
C10 C1 N1 Pt1 -4.7(3)
C10 O1 Pt1 N1 -6.0(2)
C10 O1 Pt1 N2 174.6(2)
C11 C12 C13 C14 -53.6(4)
C11 N2 Pt1 Cl1 -129.0(2)
C11 N2 Pt1 N1 50.9(6)
C11 N2 Pt1 O1 53.9(2)
C12 C11 N2 C15 -56.3(3)
C12 C11 N2 Pt1 177.9(2)
C12 C13 C14 C15 54.5(4)
C13 C14 C15 N2 -56.9(4)
C14 C15 N2 C11 57.6(3)
C14 C15 N2 Pt1 -177.0(2)
C15 N2 Pt1 Cl1 106.25(19)
C15 N2 Pt1 N1 -73.9(6)
C15 N2 Pt1 O1 -70.9(2)
N1 C1 C2 C3 0.0(5)
N1 C1 C10 O1 0.0(4)
N1 C1 C10 O2 -178.5(3)
N2 C11 C12 C13 54.9(4)
O2 C10 O1 Pt1 -176.5(3)
