#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/07/2220715.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_2220715
loop_
_publ_author_name
'Chen, Jie'
'Wu, Shao-Fan'
_publ_section_title
;
 2-(4-Pyridinio)benzimidazolium tetrachloridopalladium(II)
;
_journal_coeditor_code           BT2834
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m133
_journal_paper_doi               10.1107/S1600536808043523
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C12 H11 N3) [Pd Cl4]'
_chemical_formula_moiety         'C12 H11 N3 2+, Cl4 Pd 2-'
_chemical_formula_sum            'C12 H11 Cl4 N3 Pd'
_chemical_formula_weight         445.44
_chemical_name_systematic
;
2-(4-Pyridinio)benzimidazolium tetrachloridopalladium(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                94.09(3)
_cell_angle_beta                 97.42(2)
_cell_angle_gamma                116.102(10)
_cell_formula_units_Z            2
_cell_length_a                   8.22210(10)
_cell_length_b                   8.3964(2)
_cell_length_c                   12.3768(5)
_cell_measurement_reflns_used    1904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.2857
_cell_volume                     752.96(11)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2006) and SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5851
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.610
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0302
_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)+(0.0306P)²+0.584P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                2816
_reflns_number_total             3406
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2834.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        752.95(11)
_cod_database_code               2220715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pd Pd1 1.0000 1.0000 0.0000 0.02528(9) Uani d S 1 . .
Pd Pd2 0.0000 0.0000 0.5000 0.02595(9) Uani d S 1 . .
C C1 0.2054(5) 0.5925(5) 0.3660(3) 0.0415(8) Uani d . 1 . .
H H1B 0.1425 0.5664 0.4248 0.050 Uiso calc R 1 . .
C C2 0.2983(5) 0.7664(4) 0.3483(3) 0.0367(7) Uani d . 1 . .
H H2B 0.2983 0.8586 0.3946 0.044 Uiso calc R 1 . .
C C3 0.3925(4) 0.8040(4) 0.2610(2) 0.0281(6) Uani d . 1 . .
C C4 0.3862(5) 0.6625(4) 0.1924(3) 0.0389(8) Uani d . 1 . .
H H4A 0.4468 0.6845 0.1325 0.047 Uiso calc R 1 . .
C C5 0.2904(5) 0.4902(4) 0.2129(3) 0.0390(8) Uani d . 1 . .
H H5A 0.2849 0.3947 0.1669 0.047 Uiso calc R 1 . .
C C6 0.4975(4) 0.9893(4) 0.2438(2) 0.0269(6) Uani d . 1 . .
C C7 0.6195(4) 1.2852(4) 0.2627(3) 0.0318(7) Uani d . 1 . .
C C8 0.6740(5) 1.4663(4) 0.2955(3) 0.0428(8) Uani d . 1 . .
H H8A 0.6320 1.5050 0.3532 0.051 Uiso calc R 1 . .
C C9 0.7928(5) 1.5835(5) 0.2379(4) 0.0519(10) Uani d . 1 . .
H H9A 0.8324 1.7056 0.2571 0.062 Uiso calc R 1 . .
C C10 0.8567(5) 1.5272(5) 0.1519(4) 0.0523(10) Uani d . 1 . .
H H10A 0.9340 1.6124 0.1137 0.063 Uiso calc R 1 . .
C C11 0.8097(5) 1.3500(5) 0.1212(3) 0.0428(8) Uani d . 1 . .
H H11A 0.8555 1.3130 0.0649 0.051 Uiso calc R 1 . .
C C12 0.6896(4) 1.2291(4) 0.1793(3) 0.0326(7) Uani d . 1 . .
N N1 0.2050(4) 0.4609(4) 0.2996(2) 0.0376(6) Uani d . 1 . .
H H1A 0.1475 0.3527 0.3128 0.045 Uiso calc R 1 . .
N N2 0.5007(3) 1.1324(3) 0.2995(2) 0.0299(6) Uani d . 1 . .
H H2A 0.4383 1.1300 0.3505 0.036 Uiso calc R 1 . .
N N3 0.6107(4) 1.0441(3) 0.1709(2) 0.0305(6) Uani d . 1 . .
H H3A 0.6313 0.9751 0.1258 0.037 Uiso calc R 1 . .
Cl Cl1 0.69047(11) 0.81997(12) -0.00991(7) 0.0429(2) Uani d . 1 . .
Cl Cl2 0.95830(12) 0.96403(11) -0.18905(6) 0.0393(2) Uani d . 1 . .
Cl Cl3 0.30176(11) 0.19239(11) 0.48955(7) 0.03794(19) Uani d . 1 . .
Cl Cl4 -0.09172(12) 0.20039(11) 0.43218(7) 0.0396(2) 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'
N N 0.0061 0.0033 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 Pd1 Cl2 . 2_775 180.00(4) ?
Cl2 Pd1 Cl1 . . 89.78(4) ?
Cl2 Pd1 Cl1 2_775 . 90.22(4) ?
Cl2 Pd1 Cl1 . 1 89.78(4) ?
Cl2 Pd1 Cl1 2_775 1 90.22(4) ?
Cl1 Pd1 Cl1 . 1 0.00(4) ?
Cl2 Pd1 Cl1 . 2_775 90.22(4) ?
Cl2 Pd1 Cl1 2_775 2_775 89.78(4) ?
Cl1 Pd1 Cl1 . 2_775 180.0 ?
Cl1 Pd1 Cl1 1 2_775 180.0 ?
Cl4 Pd2 Cl4 1 . 0.00(7) ?
Cl4 Pd2 Cl4 1 2_556 180.0 ?
Cl4 Pd2 Cl4 . 2_556 180.0 ?
Cl4 Pd2 Cl3 1 2_556 90.27(3) ?
Cl4 Pd2 Cl3 . 2_556 90.27(3) ?
Cl4 Pd2 Cl3 2_556 2_556 89.73(3) ?
Cl4 Pd2 Cl3 1 . 89.73(3) ?
Cl4 Pd2 Cl3 . . 89.73(3) ?
Cl4 Pd2 Cl3 2_556 . 90.27(3) ?
Cl3 Pd2 Cl3 2_556 . 180.0 ?
N1 C1 C2 . . 120.2(3) ?
N1 C1 H1B . . 119.9 ?
C2 C1 H1B . . 119.9 ?
C1 C2 C3 . . 119.5(3) ?
C1 C2 H2B . . 120.3 ?
C3 C2 H2B . . 120.3 ?
C2 C3 C4 . . 118.6(3) ?
C2 C3 C6 . . 119.9(3) ?
C4 C3 C6 . . 121.5(3) ?
C5 C4 C3 . . 119.9(3) ?
C5 C4 H4A . . 120.0 ?
C3 C4 H4A . . 120.0 ?
N1 C5 C4 . . 119.3(3) ?
N1 C5 Cl1 . 2_665 129.9(2) ?
C4 C5 Cl1 . 2_665 110.8(2) ?
N1 C5 H5A . . 120.4 ?
C4 C5 H5A . . 120.4 ?
N2 C6 N3 . . 108.6(3) ?
N2 C6 C3 . . 125.9(2) ?
N3 C6 C3 . . 125.5(3) ?
N2 C7 C12 . . 106.6(3) ?
N2 C7 C8 . . 131.9(3) ?
C12 C7 C8 . . 121.5(3) ?
C9 C8 C7 . . 116.0(3) ?
C9 C8 H8A . . 122.0 ?
C7 C8 H8A . . 122.0 ?
C8 C9 C10 . . 122.4(3) ?
C8 C9 H9A . . 118.8 ?
C10 C9 H9A . . 118.8 ?
C11 C10 C9 . . 122.2(3) ?
C11 C10 H10A . . 118.9 ?
C9 C10 H10A . . 118.9 ?
C10 C11 C12 . . 116.1(3) ?
C10 C11 H11A . . 122.0 ?
C12 C11 H11A . . 122.0 ?
N3 C12 C11 . . 132.4(3) ?
N3 C12 C7 . . 105.9(3) ?
C11 C12 C7 . . 121.7(3) ?
C1 N1 C5 . . 122.5(3) ?
C1 N1 Cl4 . 1 85.01(19) ?
C5 N1 Cl4 . 1 151.2(2) ?
C1 N1 H1A . . 118.7 ?
C5 N1 H1A . . 118.7 ?
C6 N2 C7 . . 109.5(2) ?
C6 N2 Cl3 . 1_565 134.59(18) ?
C7 N2 Cl3 . 1_565 115.88(18) ?
C6 N2 H2A . . 125.2 ?
C7 N2 H2A . . 125.2 ?
C6 N3 C12 . . 109.4(2) ?
C6 N3 Cl1 . 1 130.00(19) ?
C12 N3 Cl1 . 1 120.44(18) ?
C6 N3 H3A . . 125.3 ?
C12 N3 H3A . . 125.3 ?
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
Pd1 Cl2 . 2.2987(8) ?
Pd1 Cl1 . 2.2989(8) ?
Pd2 Cl4 1 2.2937(8) ?
Pd2 Cl3 . 2.3170(8) ?
C1 N1 . 1.328(4) ?
C1 C2 . 1.368(4) ?
C1 H1B . 0.9300 ?
C2 C3 . 1.385(4) ?
C2 H2B . 0.9300 ?
C3 C4 . 1.388(4) ?
C3 C6 . 1.458(4) ?
C4 C5 . 1.371(5) ?
C4 H4A . 0.9300 ?
C5 N1 . 1.336(4) ?
C5 Cl1 2_665 3.556(3) ?
C5 H5A . 0.9300 ?
C6 N2 . 1.330(3) ?
C6 N3 . 1.338(3) ?
C7 N2 . 1.380(4) ?
C7 C12 . 1.394(4) ?
C7 C8 . 1.395(4) ?
C8 C9 . 1.366(5) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.387(6) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.373(5) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.388(4) ?
C11 H11A . 0.9300 ?
C12 N3 . 1.386(4) ?
N1 Cl4 1 3.207(3) ?
N1 H1A . 0.8600 ?
N2 Cl3 1_565 3.165(2) ?
N2 H2A . 0.8600 ?
N3 Cl1 1 3.138(3) ?
N3 H3A . 0.8600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A Cl4 1 0.86 2.55 3.207(3) 134.1
N2 H2A Cl3 1_565 0.86 2.32 3.165(2) 167.2
N3 H3A Cl1 1 0.86 2.28 3.138(3) 172.2
C5 H5A Cl1 2_665 0.93 2.64 3.556(3) 167.1
