#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/26/8102696.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_8102696
loop_
_publ_author_name
'Kwang Ha'
_publ_section_title
;
 Crystal structure of dichlorobis(acridine)platinum(II), PtCl2(C13H9N)2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              323
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C26 H18 Cl2 N2 Pt'
_chemical_formula_sum            'C26 H18 Cl2 N2 Pt'
_chemical_formula_weight         624.41
_chemical_name_systematic
; 
Bis(acridine)dichloroplatinum(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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.984(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0508(10)
_cell_length_b                   8.4946(5)
_cell_length_c                   17.2218(10)
_cell_measurement_reflns_used    3749
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.63
_cell_volume                     2110.8(2)
_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) and PLATON (Spek, 2003)'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7355
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.918
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.923
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0284
_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)+(0.0303P)²+2.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                1801
_reflns_number_total             2567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2965.cff
_cod_data_source_block           ptcl2(acr)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8102696
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_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.5000 0.0000 0.02467(10) Uani 1 2 d S . .
Cl1 Cl -0.01561(10) 0.44739(19) 0.12441(10) 0.0377(3) Uani 1 1 d . . .
N1 N 0.1263(3) 0.3892(5) 0.0532(3) 0.0244(9) Uani 1 1 d . . .
C1 C 0.1348(3) 0.2367(6) 0.0314(3) 0.0248(11) Uani 1 1 d . . .
C2 C 0.0583(4) 0.1595(6) -0.0348(3) 0.0298(12) Uani 1 1 d . . .
H2 H 0.0009 0.2131 -0.0640 0.036 Uiso 1 1 calc R . .
C3 C 0.0674(4) 0.0077(6) -0.0565(4) 0.0344(12) Uani 1 1 d . . .
H3 H 0.0154 -0.0438 -0.1001 0.041 Uiso 1 1 calc R . .
C4 C 0.1523(4) -0.0747(7) -0.0156(4) 0.0356(13) Uani 1 1 d . . .
H4 H 0.1573 -0.1798 -0.0321 0.043 Uiso 1 1 calc R . .
C5 C 0.2263(4) -0.0026(6) 0.0469(4) 0.0352(13) Uani 1 1 d . . .
H5 H 0.2832 -0.0582 0.0745 0.042 Uiso 1 1 calc R . .
C6 C 0.2207(4) 0.1546(6) 0.0723(3) 0.0278(12) Uani 1 1 d . . .
C7 C 0.2961(3) 0.2300(6) 0.1370(3) 0.0318(13) Uani 1 1 d . . .
H7 H 0.3529 0.1750 0.1666 0.038 Uiso 1 1 calc R . .
C8 C 0.2888(3) 0.3852(6) 0.1587(3) 0.0264(11) Uani 1 1 d . . .
C9 C 0.3656(4) 0.4677(7) 0.2231(4) 0.0404(16) Uani 1 1 d . . .
H9 H 0.4222 0.4134 0.2551 0.048 Uiso 1 1 calc R . .
C10 C 0.3590(4) 0.6219(8) 0.2392(4) 0.0415(15) Uani 1 1 d . . .
H10 H 0.4114 0.6778 0.2795 0.050 Uiso 1 1 calc R . .
C11 C 0.2719(4) 0.6991(7) 0.1946(4) 0.0364(14) Uani 1 1 d . . .
H11 H 0.2667 0.8068 0.2066 0.044 Uiso 1 1 calc R . .
C12 C 0.1967(4) 0.6238(7) 0.1361(4) 0.0341(13) Uani 1 1 d . . .
H12 H 0.1395 0.6786 0.1087 0.041 Uiso 1 1 calc R . .
C13 C 0.2019(4) 0.4635(6) 0.1149(4) 0.0272(12) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
N1 Pt1 N1 180.00(14) . 5_565 ?
N1 Pt1 Cl1 89.10(12) . . ?
N1 Pt1 Cl1 90.90(12) 5_565 . ?
N1 Pt1 Cl1 90.90(12) . 5_565 ?
N1 Pt1 Cl1 89.10(12) 5_565 5_565 ?
Cl1 Pt1 Cl1 180.00(8) . 5_565 ?
C13 N1 C1 119.2(4) . . ?
C13 N1 Pt1 120.2(3) . . ?
C1 N1 Pt1 120.5(3) . . ?
N1 C1 C2 120.1(4) . . ?
N1 C1 C6 121.2(5) . . ?
C2 C1 C6 118.7(5) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 121.7(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 122.0(5) . . ?
C7 C6 C1 118.9(5) . . ?
C5 C6 C1 119.1(5) . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C13 118.6(5) . . ?
C7 C8 C9 121.9(5) . . ?
C13 C8 C9 119.5(5) . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 118.8(5) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 122.0(6) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N1 C13 C12 120.6(5) . . ?
N1 C13 C8 121.7(5) . . ?
C12 C13 C8 117.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.051(4) . ?
Pt1 N1 2.051(4) 5_565 ?
Pt1 Cl1 2.3072(15) . ?
Pt1 Cl1 2.3072(15) 5_565 ?
N1 C13 1.367(6) . ?
N1 C1 1.372(6) . ?
C1 C2 1.419(7) . ?
C1 C6 1.426(7) . ?
C2 C3 1.369(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.350(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.420(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(7) . ?
C7 C8 1.389(7) . ?
C7 H7 0.9500 . ?
C8 C13 1.427(7) . ?
C8 C9 1.429(7) . ?
C9 C10 1.353(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.426(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.347(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.423(7) . ?
C12 H12 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Pt1 N1 C13 26(100) 5_565 . . . ?
Cl1 Pt1 N1 C13 -76.4(4) . . . . ?
Cl1 Pt1 N1 C13 103.6(4) 5_565 . . . ?
N1 Pt1 N1 C1 -158(100) 5_565 . . . ?
Cl1 Pt1 N1 C1 99.6(4) . . . . ?
Cl1 Pt1 N1 C1 -80.4(4) 5_565 . . . ?
C13 N1 C1 C2 -177.5(5) . . . . ?
Pt1 N1 C1 C2 6.4(6) . . . . ?
C13 N1 C1 C6 0.5(7) . . . . ?
Pt1 N1 C1 C6 -175.6(4) . . . . ?
N1 C1 C2 C3 179.7(5) . . . . ?
C6 C1 C2 C3 1.7(7) . . . . ?
C1 C2 C3 C4 -1.3(8) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C3 C4 C5 C6 -0.3(9) . . . . ?
C4 C5 C6 C7 179.5(5) . . . . ?
C4 C5 C6 C1 0.8(8) . . . . ?
N1 C1 C6 C7 1.8(7) . . . . ?
C2 C1 C6 C7 179.8(5) . . . . ?
N1 C1 C6 C5 -179.5(5) . . . . ?
C2 C1 C6 C5 -1.5(7) . . . . ?
C5 C6 C7 C8 178.5(5) . . . . ?
C1 C6 C7 C8 -2.8(8) . . . . ?
C6 C7 C8 C13 1.6(8) . . . . ?
C6 C7 C8 C9 -178.1(5) . . . . ?
C7 C8 C9 C10 175.4(5) . . . . ?
C13 C8 C9 C10 -4.3(9) . . . . ?
C8 C9 C10 C11 4.0(9) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 C13 -1.4(9) . . . . ?
C1 N1 C13 C12 177.0(5) . . . . ?
Pt1 N1 C13 C12 -6.9(7) . . . . ?
C1 N1 C13 C8 -1.7(7) . . . . ?
Pt1 N1 C13 C8 174.4(4) . . . . ?
C11 C12 C13 N1 -177.7(5) . . . . ?
C11 C12 C13 C8 1.1(8) . . . . ?
C7 C8 C13 N1 0.7(8) . . . . ?
C9 C8 C13 N1 -179.6(5) . . . . ?
C7 C8 C13 C12 -178.1(5) . . . . ?
C9 C8 C13 C12 1.7(8) . . . . ?
