#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102846.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_8102846
loop_
_publ_author_name
'Kwang Ha'
_publ_section_title
;
 Crystal structure of dibromobis(acridine)palladium(II), PdBr2(C13H9N)2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              663
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C26 H18 Br2 N2 Pd'
_chemical_formula_sum            'C26 H18 Br2 N2 Pd'
_chemical_formula_weight         624.64
_chemical_name_systematic
; 
Dibromobis(acridine)palladium(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                 115.098(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0064(18)
_cell_length_b                   8.7244(10)
_cell_length_c                   17.0750(19)
_cell_measurement_reflns_used    2860
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.63
_cell_volume                     2159.3(4)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7751
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_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    4.577
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0393
_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)+(0.0380P)²+2.6308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                1747
_reflns_number_total             2660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3178.cff
_cod_data_source_block           pdbr2(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               8102846
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
Pd1 Pd 0.5000 0.5000 0.5000 0.02566(17) Uani 1 2 d S . .
Br1 Br 0.51584(4) 0.44065(7) 0.36754(4) 0.03870(19) Uani 1 1 d . . .
N1 N 0.3743(3) 0.3889(5) 0.4493(2) 0.0232(9) Uani 1 1 d . . .
C1 C 0.3685(3) 0.2417(6) 0.4712(3) 0.0257(11) Uani 1 1 d . . .
C2 C 0.4447(4) 0.1677(6) 0.5375(3) 0.0329(13) Uani 1 1 d . . .
H2 H 0.5007 0.2221 0.5675 0.039 Uiso 1 1 calc R . .
C3 C 0.4379(4) 0.0186(6) 0.5585(4) 0.0379(14) Uani 1 1 d . . .
H3 H 0.4899 -0.0294 0.6025 0.045 Uiso 1 1 calc R . .
C4 C 0.3562(4) -0.0655(6) 0.5166(4) 0.0395(14) Uani 1 1 d . . .
H4 H 0.3536 -0.1694 0.5321 0.047 Uiso 1 1 calc R . .
C5 C 0.2812(4) 0.0007(6) 0.4545(4) 0.0365(13) Uani 1 1 d . . .
H5 H 0.2255 -0.0560 0.4277 0.044 Uiso 1 1 calc R . .
C6 C 0.2846(4) 0.1551(6) 0.4286(3) 0.0292(12) Uani 1 1 d . . .
C7 C 0.2097(4) 0.2266(6) 0.3645(3) 0.0324(13) Uani 1 1 d . . .
H7 H 0.1542 0.1707 0.3345 0.039 Uiso 1 1 calc R . .
C8 C 0.2145(3) 0.3791(6) 0.3436(3) 0.0291(12) Uani 1 1 d . . .
C9 C 0.1377(4) 0.4588(7) 0.2804(4) 0.0400(15) Uani 1 1 d . . .
H9 H 0.0814 0.4055 0.2495 0.048 Uiso 1 1 calc R . .
C10 C 0.1436(4) 0.6087(7) 0.2638(4) 0.0448(16) Uani 1 1 d . . .
H10 H 0.0919 0.6601 0.2214 0.054 Uiso 1 1 calc R . .
C11 C 0.2266(4) 0.6882(6) 0.3093(4) 0.0378(14) Uani 1 1 d . . .
H11 H 0.2298 0.7941 0.2980 0.045 Uiso 1 1 calc R . .
C12 C 0.3024(4) 0.6170(6) 0.3693(3) 0.0342(13) Uani 1 1 d . . .
H12 H 0.3578 0.6734 0.3986 0.041 Uiso 1 1 calc R . .
C13 C 0.2996(3) 0.4587(6) 0.3887(3) 0.0257(11) 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'
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'
Pd Pd -0.9988 1.0072 '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 Pd1 N1 180.00(14) 5_666 . ?
N1 Pd1 Br1 88.74(11) 5_666 5_666 ?
N1 Pd1 Br1 91.26(11) . 5_666 ?
N1 Pd1 Br1 91.26(11) 5_666 . ?
N1 Pd1 Br1 88.74(11) . . ?
Br1 Pd1 Br1 180.0 5_666 . ?
C13 N1 C1 119.9(4) . . ?
C13 N1 Pd1 119.9(3) . . ?
C1 N1 Pd1 119.9(3) . . ?
N1 C1 C2 121.1(4) . . ?
N1 C1 C6 121.1(4) . . ?
C2 C1 C6 117.7(5) . . ?
C3 C2 C1 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.7(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 122.4(5) . . ?
C7 C6 C1 118.2(5) . . ?
C5 C6 C1 119.3(5) . . ?
C6 C7 C8 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 122.6(5) . . ?
C7 C8 C13 118.1(5) . . ?
C9 C8 C13 119.3(5) . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N1 C13 C12 120.7(4) . . ?
N1 C13 C8 121.7(4) . . ?
C12 C13 C8 117.5(4) . . ?
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
Pd1 N1 2.064(4) 5_666 ?
Pd1 N1 2.064(4) . ?
Pd1 Br1 2.4360(6) 5_666 ?
Pd1 Br1 2.4360(6) . ?
N1 C13 1.350(6) . ?
N1 C1 1.352(6) . ?
C1 C2 1.419(7) . ?
C1 C6 1.440(7) . ?
C2 C3 1.365(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.349(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.426(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(7) . ?
C7 C8 1.387(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(7) . ?
C8 C13 1.429(7) . ?
C9 C10 1.350(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.361(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.425(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 Pd1 N1 C13 94(100) 5_666 . . . ?
Br1 Pd1 N1 C13 103.2(4) 5_666 . . . ?
Br1 Pd1 N1 C13 -76.8(4) . . . . ?
N1 Pd1 N1 C1 -91(100) 5_666 . . . ?
Br1 Pd1 N1 C1 -82.6(4) 5_666 . . . ?
Br1 Pd1 N1 C1 97.4(4) . . . . ?
C13 N1 C1 C2 -177.1(5) . . . . ?
Pd1 N1 C1 C2 8.7(6) . . . . ?
C13 N1 C1 C6 2.3(7) . . . . ?
Pd1 N1 C1 C6 -171.9(4) . . . . ?
N1 C1 C2 C3 -179.6(5) . . . . ?
C6 C1 C2 C3 1.0(8) . . . . ?
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C3 C4 C5 C6 1.9(9) . . . . ?
C4 C5 C6 C7 179.3(6) . . . . ?
C4 C5 C6 C1 -1.7(8) . . . . ?
N1 C1 C6 C7 -0.1(8) . . . . ?
C2 C1 C6 C7 179.3(5) . . . . ?
N1 C1 C6 C5 -179.2(5) . . . . ?
C2 C1 C6 C5 0.3(7) . . . . ?
C5 C6 C7 C8 177.2(5) . . . . ?
C1 C6 C7 C8 -1.8(8) . . . . ?
C6 C7 C8 C9 -177.5(5) . . . . ?
C6 C7 C8 C13 1.4(8) . . . . ?
C7 C8 C9 C10 177.6(6) . . . . ?
C13 C8 C9 C10 -1.3(9) . . . . ?
C8 C9 C10 C11 -0.1(10) . . . . ?
C9 C10 C11 C12 1.2(10) . . . . ?
C10 C11 C12 C13 -0.8(9) . . . . ?
C1 N1 C13 C12 175.4(5) . . . . ?
Pd1 N1 C13 C12 -10.4(6) . . . . ?
C1 N1 C13 C8 -2.7(7) . . . . ?
Pd1 N1 C13 C8 171.5(4) . . . . ?
C11 C12 C13 N1 -178.8(5) . . . . ?
C11 C12 C13 C8 -0.6(8) . . . . ?
C7 C8 C13 N1 0.8(8) . . . . ?
C9 C8 C13 N1 179.8(5) . . . . ?
C7 C8 C13 C12 -177.4(5) . . . . ?
C9 C8 C13 C12 1.6(8) . . . . ?
