#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/28/8102849.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_8102849
loop_
_publ_author_name
'Kwang Ha'
_publ_section_title
;
 Crystal structure of diiodobis(acridine)palladium(II), PdI2(C13H9N)2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              693
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C26 H18 I2 N2 Pd'
_chemical_formula_sum            'C26 H18 I2 N2 Pd'
_chemical_formula_weight         718.62
_chemical_name_systematic
; 
Diiodobis(acridine)palladium(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.320(1)
_cell_angle_beta                 114.577(1)
_cell_angle_gamma                96.967(1)
_cell_formula_units_Z            1
_cell_length_a                   8.9178(6)
_cell_length_b                   9.0367(7)
_cell_length_c                   9.2046(7)
_cell_measurement_reflns_used    2797
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.64
_cell_volume                     575.12(7)
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3553
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.507
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0231
_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)+(0.0189P)²+0.8528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0639
_reflns_number_gt                1970
_reflns_number_total             2180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3184.cff
_cod_data_source_block           pdi2(acr)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               8102849
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0000 0.0000 0.0000 0.01972(11) Uani 1 2 d S . .
I1 I 0.04344(4) -0.28650(3) -0.01583(3) 0.02925(10) Uani 1 1 d . . .
N1 N 0.0212(4) 0.0891(4) 0.2550(4) 0.0220(7) Uani 1 1 d . . .
C1 C -0.1246(5) 0.0513(5) 0.2652(5) 0.0225(8) Uani 1 1 d . . .
C2 C -0.2851(5) -0.0718(5) 0.1047(5) 0.0269(9) Uani 1 1 d . . .
H2 H -0.2913 -0.1273 -0.0117 0.032 Uiso 1 1 calc R . .
C3 C -0.4332(6) -0.1130(6) 0.1136(6) 0.0323(9) Uani 1 1 d . . .
H3 H -0.5407 -0.1962 0.0032 0.039 Uiso 1 1 calc R . .
C4 C -0.4278(5) -0.0326(6) 0.2862(6) 0.0321(10) Uani 1 1 d . . .
H4 H -0.5308 -0.0613 0.2914 0.039 Uiso 1 1 calc R . .
C5 C -0.2730(6) 0.0859(6) 0.4432(6) 0.0326(10) Uani 1 1 d . . .
H5 H -0.2689 0.1382 0.5586 0.039 Uiso 1 1 calc R . .
C6 C -0.1180(5) 0.1335(5) 0.4400(5) 0.0255(8) Uani 1 1 d . . .
C7 C 0.0400(5) 0.2578(5) 0.5981(5) 0.0283(9) Uani 1 1 d . . .
H7 H 0.0453 0.3174 0.7136 0.034 Uiso 1 1 calc R . .
C8 C 0.1893(6) 0.2953(5) 0.5890(5) 0.0282(9) Uani 1 1 d . . .
C9 C 0.3538(6) 0.4186(6) 0.7471(5) 0.0334(10) Uani 1 1 d . . .
H9 H 0.3619 0.4817 0.8637 0.040 Uiso 1 1 calc R . .
C10 C 0.5009(6) 0.4486(6) 0.7354(6) 0.0356(10) Uani 1 1 d . . .
H10 H 0.6100 0.5319 0.8432 0.043 Uiso 1 1 calc R . .
C11 C 0.4911(6) 0.3564(6) 0.5639(6) 0.0330(9) Uani 1 1 d . . .
H11 H 0.5945 0.3760 0.5570 0.040 Uiso 1 1 calc R . .
C12 C 0.3333(5) 0.2382(5) 0.4063(5) 0.0278(9) Uani 1 1 d . . .
H12 H 0.3283 0.1781 0.2910 0.033 Uiso 1 1 calc R . .
C13 C 0.1786(5) 0.2048(5) 0.4132(5) 0.0220(8) 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'
I I -0.4742 1.8119 '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 180.0(3) 2 . ?
N1 Pd1 I1 91.57(9) 2 2 ?
N1 Pd1 I1 88.43(9) . 2 ?
N1 Pd1 I1 88.43(9) 2 . ?
N1 Pd1 I1 91.57(9) . . ?
I1 Pd1 I1 180.000(13) 2 . ?
C1 N1 C13 120.0(3) . . ?
C1 N1 Pd1 120.0(2) . . ?
C13 N1 Pd1 119.4(2) . . ?
N1 C1 C2 120.3(3) . . ?
N1 C1 C6 121.0(3) . . ?
C2 C1 C6 118.7(4) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 122.8(4) . . ?
C7 C6 C1 118.6(4) . . ?
C5 C6 C1 118.6(4) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 122.5(4) . . ?
C7 C8 C13 118.9(4) . . ?
C9 C8 C13 118.6(4) . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N1 C13 C12 120.6(3) . . ?
N1 C13 C8 120.7(3) . . ?
C12 C13 C8 118.7(3) . . ?
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 2.057(3) 2 ?
Pd1 N1 2.057(3) . ?
Pd1 I1 2.6180(3) 2 ?
Pd1 I1 2.6180(3) . ?
N1 C1 1.355(5) . ?
N1 C13 1.369(5) . ?
C1 C2 1.403(5) . ?
C1 C6 1.439(5) . ?
C2 C3 1.373(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.359(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(6) . ?
C7 C8 1.379(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(6) . ?
C8 C13 1.435(5) . ?
C9 C10 1.364(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.407(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.409(5) . ?
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 C1 0.0(6) 2 . . . ?
I1 Pd1 N1 C1 90.2(3) 2 . . . ?
I1 Pd1 N1 C1 -89.8(3) . . . . ?
N1 Pd1 N1 C13 0.0(5) 2 . . . ?
I1 Pd1 N1 C13 -81.3(3) 2 . . . ?
I1 Pd1 N1 C13 98.7(3) . . . . ?
C13 N1 C1 C2 -177.7(4) . . . . ?
Pd1 N1 C1 C2 10.8(5) . . . . ?
C13 N1 C1 C6 1.2(5) . . . . ?
Pd1 N1 C1 C6 -170.3(3) . . . . ?
N1 C1 C2 C3 179.1(4) . . . . ?
C6 C1 C2 C3 0.2(6) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C4 C5 C6 C7 178.1(4) . . . . ?
C4 C5 C6 C1 -1.1(6) . . . . ?
N1 C1 C6 C7 2.3(6) . . . . ?
C2 C1 C6 C7 -178.8(4) . . . . ?
N1 C1 C6 C5 -178.4(4) . . . . ?
C2 C1 C6 C5 0.5(6) . . . . ?
C5 C6 C7 C8 177.7(4) . . . . ?
C1 C6 C7 C8 -3.0(6) . . . . ?
C6 C7 C8 C9 -178.8(4) . . . . ?
C6 C7 C8 C13 0.4(6) . . . . ?
C7 C8 C9 C10 177.5(4) . . . . ?
C13 C8 C9 C10 -1.7(6) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C1 N1 C13 C12 176.5(4) . . . . ?
Pd1 N1 C13 C12 -12.0(5) . . . . ?
C1 N1 C13 C8 -3.9(5) . . . . ?
Pd1 N1 C13 C8 167.6(3) . . . . ?
C11 C12 C13 N1 178.9(4) . . . . ?
C11 C12 C13 C8 -0.7(6) . . . . ?
C7 C8 C13 N1 3.2(6) . . . . ?
C9 C8 C13 N1 -177.6(4) . . . . ?
C7 C8 C13 C12 -177.2(4) . . . . ?
C9 C8 C13 C12 2.0(6) . . . . ?
