#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/76/2227625.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_2227625
loop_
_publ_author_name
'Ha, Kwang'
_publ_section_title
;
 Bis(acridine-κN)dibromidoplatinum(II)
;
_journal_coeditor_code           HY2340
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1142
_journal_paper_doi               10.1107/S160053681003309X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pt Br2 (C13 H9 N)2]'
_chemical_formula_moiety         'C26 H18 Br2 N2 Pt'
_chemical_formula_sum            'C26 H18 Br2 N2 Pt'
_chemical_formula_weight         713.33
_chemical_name_systematic
;
Bis(acridine-κN)dibromidoplatinum(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
_cell_angle_alpha                90.00
_cell_angle_beta                 115.0170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0256(9)
_cell_length_b                   8.6845(5)
_cell_length_c                   17.0646(10)
_cell_measurement_reflns_used    3125
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.73
_cell_volume                     2152.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6467
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    10.250
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.190
_refine_diff_density_min         -0.915
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0313
_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)+(0.0286P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                1672
_reflns_number_total             2091
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2340.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227625
_cod_database_fobs_code          2227625
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_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_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.5000 0.5000 0.5000 0.02062(12) Uani d S 1 . .
Br Br1 0.51478(4) 0.44407(8) 0.36640(5) 0.03216(18) Uani d . 1 . .
N N1 0.3748(3) 0.3887(5) 0.4493(3) 0.0218(11) Uani d . 1 . .
C C1 0.3686(4) 0.2391(6) 0.4712(4) 0.0215(13) Uani d . 1 . .
C C2 0.4437(4) 0.1654(6) 0.5371(4) 0.0267(15) Uani d . 1 . .
H H2 0.4997 0.2201 0.5666 0.032 Uiso calc R 1 . .
C C3 0.4373(4) 0.0170(6) 0.5592(5) 0.0326(16) Uani d . 1 . .
H H3 0.4891 -0.0305 0.6036 0.039 Uiso calc R 1 . .
C C4 0.3550(4) -0.0683(7) 0.5172(4) 0.0299(15) Uani d . 1 . .
H H4 0.3519 -0.1725 0.5328 0.036 Uiso calc R 1 . .
C C5 0.2809(4) -0.0004(6) 0.4549(5) 0.0300(15) Uani d . 1 . .
H H5 0.2252 -0.0569 0.4275 0.036 Uiso calc R 1 . .
C C6 0.2850(4) 0.1547(7) 0.4295(4) 0.0256(14) Uani d . 1 . .
C C7 0.2099(4) 0.2251(6) 0.3653(4) 0.0243(14) Uani d . 1 . .
H H7 0.1546 0.1688 0.3358 0.029 Uiso calc R 1 . .
C C8 0.2149(4) 0.3780(7) 0.3437(4) 0.0232(14) Uani d . 1 . .
C C9 0.1382(4) 0.4572(7) 0.2798(5) 0.0339(17) Uani d . 1 . .
H H9 0.0824 0.4031 0.2483 0.041 Uiso calc R 1 . .
C C10 0.1441(4) 0.6080(7) 0.2638(4) 0.0334(16) Uani d . 1 . .
H H10 0.0921 0.6598 0.2220 0.040 Uiso calc R 1 . .
C C11 0.2273(4) 0.6896(7) 0.3088(5) 0.0347(16) Uani d . 1 . .
H H11 0.2305 0.7956 0.2968 0.042 Uiso calc R 1 . .
C C12 0.3023(4) 0.6182(7) 0.3687(4) 0.0283(15) Uani d . 1 . .
H H12 0.3574 0.6750 0.3984 0.034 Uiso calc R 1 . .
C C13 0.2995(4) 0.4596(6) 0.3878(4) 0.0232(14) 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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Pt1 N1 . 5_666 180.00(16) ?
N1 Pt1 Br1 . 5_666 91.35(14) ?
N1 Pt1 Br1 5_666 5_666 88.65(14) ?
N1 Pt1 Br1 . . 88.65(14) ?
N1 Pt1 Br1 5_666 . 91.35(14) ?
Br1 Pt1 Br1 5_666 . 180.0 ?
C13 N1 C1 . . 119.7(5) ?
C13 N1 Pt1 . . 119.9(4) ?
C1 N1 Pt1 . . 120.1(4) ?
N1 C1 C2 . . 120.9(5) ?
N1 C1 C6 . . 120.9(5) ?
C2 C1 C6 . . 118.1(5) ?
C3 C2 C1 . . 120.9(6) ?
C3 C2 H2 . . 119.5 ?
C1 C2 H2 . . 119.5 ?
C2 C3 C4 . . 121.3(6) ?
C2 C3 H3 . . 119.3 ?
C4 C3 H3 . . 119.3 ?
C5 C4 C3 . . 119.4(6) ?
C5 C4 H4 . . 120.3 ?
C3 C4 H4 . . 120.3 ?
C4 C5 C6 . . 121.0(6) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C7 C6 C5 . . 121.6(5) ?
C7 C6 C1 . . 119.2(5) ?
C5 C6 C1 . . 119.2(5) ?
C6 C7 C8 . . 120.3(5) ?
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
C7 C8 C9 . . 122.4(5) ?
C7 C8 C13 . . 118.8(5) ?
C9 C8 C13 . . 118.8(5) ?
C10 C9 C8 . . 120.7(6) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 120.4(6) ?
C9 C10 H10 . . 119.8 ?
C11 C10 H10 . . 119.8 ?
C12 C11 C10 . . 120.8(6) ?
C12 C11 H11 . . 119.6 ?
C10 C11 H11 . . 119.6 ?
C11 C12 C13 . . 120.9(5) ?
C11 C12 H12 . . 119.6 ?
C13 C12 H12 . . 119.6 ?
N1 C13 C12 . . 120.7(5) ?
N1 C13 C8 . . 120.9(5) ?
C12 C13 C8 . . 118.3(5) ?
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 N1 . 2.058(4) yes
Pt1 Br1 . 2.4385(7) yes
N1 C13 . 1.366(7) ?
N1 C1 . 1.367(7) ?
C1 C2 . 1.406(8) ?
C1 C6 . 1.426(7) ?
C2 C3 . 1.359(8) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.415(9) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.349(9) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.425(8) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.380(8) ?
C7 C8 . 1.389(8) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.428(8) ?
C8 C13 . 1.430(7) ?
C9 C10 . 1.349(9) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.415(8) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.355(8) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.420(8) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Br1 Pt1 N1 C13 5_666 . . . 104.3(4) ?
Br1 Pt1 N1 C13 . . . . -75.7(4) ?
Br1 Pt1 N1 C1 5_666 . . . -81.7(4) ?
Br1 Pt1 N1 C1 . . . . 98.3(4) ?
C13 N1 C1 C2 . . . . -177.0(6) ?
Pt1 N1 C1 C2 . . . . 8.9(8) ?
C13 N1 C1 C6 . . . . 1.2(8) ?
Pt1 N1 C1 C6 . . . . -172.8(4) ?
N1 C1 C2 C3 . . . . 179.6(6) ?
C6 C1 C2 C3 . . . . 1.3(9) ?
C1 C2 C3 C4 . . . . -0.4(10) ?
C2 C3 C4 C5 . . . . -1.0(10) ?
C3 C4 C5 C6 . . . . 1.3(10) ?
C4 C5 C6 C7 . . . . 179.5(6) ?
C4 C5 C6 C1 . . . . -0.4(10) ?
N1 C1 C6 C7 . . . . 0.9(9) ?
C2 C1 C6 C7 . . . . 179.2(6) ?
N1 C1 C6 C5 . . . . -179.2(6) ?
C2 C1 C6 C5 . . . . -0.9(9) ?
C5 C6 C7 C8 . . . . 178.0(6) ?
C1 C6 C7 C8 . . . . -2.1(9) ?
C6 C7 C8 C9 . . . . -177.9(6) ?
C6 C7 C8 C13 . . . . 1.2(9) ?
C7 C8 C9 C10 . . . . 176.4(6) ?
C13 C8 C9 C10 . . . . -2.7(10) ?
C8 C9 C10 C11 . . . . 1.4(10) ?
C9 C10 C11 C12 . . . . -0.1(11) ?
C10 C11 C12 C13 . . . . 0.2(10) ?
C1 N1 C13 C12 . . . . 175.2(6) ?
Pt1 N1 C13 C12 . . . . -10.8(8) ?
C1 N1 C13 C8 . . . . -2.1(9) ?
Pt1 N1 C13 C8 . . . . 171.9(4) ?
C11 C12 C13 N1 . . . . -178.9(6) ?
C11 C12 C13 C8 . . . . -1.5(9) ?
C7 C8 C13 N1 . . . . 1.0(9) ?
C9 C8 C13 N1 . . . . -179.9(6) ?
C7 C8 C13 C12 . . . . -176.4(6) ?
C9 C8 C13 C12 . . . . 2.7(9) ?
