#------------------------------------------------------------------------------
#$Date: 2023-03-07 12:24:03 +0200 (Tue, 07 Mar 2023) $
#$Revision: 281703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/68/8106868.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_8106868
loop_
_publ_author_name
'Ha, Kwang'
_publ_section_title
;
 Crystal structure of trans-dibromidodi(pyridine-\kN)palladium(II),
 PdBr2(C5H5N)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              333
_journal_page_last               334
_journal_paper_doi               10.1515/ncrs-2015-0204
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C10 H10 Br2 N2 Pd'
_chemical_formula_sum            'C10 H10 Br2 N2 Pd'
_chemical_formula_weight         424.42
_chemical_name_systematic
; 
trans-dibromidodi(pyridine-κN)palladium(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.031(3)
_cell_angle_beta                 84.601(2)
_cell_angle_gamma                89.222(2)
_cell_formula_units_Z            1
_cell_length_a                   5.6549(3)
_cell_length_b                   7.0210(3)
_cell_length_c                   7.7723(4)
_cell_measurement_reflns_used    5238
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.67
_cell_volume                     302.58(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.441
_diffrn_reflns_theta_min         2.672
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    8.104
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.986
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²+0.3263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0841
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1221
_reflns_number_total             1523
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2015-0204_suppl.cif
_cod_data_source_block           PdBr2(py)2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               8106868
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.5000 0.5000 0.5000 0.02201(13) Uani 1 2 d S . P . .
Br1 Br 0.55852(7) 0.79493(5) 0.28409(5) 0.03290(15) Uani 1 1 d . . . . .
N1 N 0.7368(5) 0.3628(4) 0.3527(4) 0.0245(7) Uani 1 1 d . . . . .
C1 C 0.9324(7) 0.2805(6) 0.4200(5) 0.0276(8) Uani 1 1 d . . . . .
H1 H 0.9545 0.2839 0.5378 0.033 Uiso 1 1 calc R U . . .
C2 C 1.1009(7) 0.1914(6) 0.3212(6) 0.0308(9) Uani 1 1 d . . . . .
H2 H 1.2373 0.1370 0.3704 0.037 Uiso 1 1 calc R U . . .
C3 C 1.0669(8) 0.1831(6) 0.1491(6) 0.0347(10) Uani 1 1 d . . . . .
H3 H 1.1793 0.1223 0.0799 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8657(8) 0.2652(6) 0.0799(6) 0.0367(10) Uani 1 1 d . . . . .
H4 H 0.8388 0.2607 -0.0368 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7042(8) 0.3541(6) 0.1852(6) 0.0311(9) Uani 1 1 d . . . . .
H5 H 0.5674 0.4102 0.1381 0.037 Uiso 1 1 calc R U . . .
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
N1 Pd1 N1 180.0 2_666 .
N1 Pd1 Br1 90.30(9) 2_666 .
N1 Pd1 Br1 89.70(9) . .
N1 Pd1 Br1 89.70(9) 2_666 2_666
N1 Pd1 Br1 90.30(9) . 2_666
Br1 Pd1 Br1 180.000(12) . 2_666
C5 N1 C1 118.7(3) . .
C5 N1 Pd1 120.8(3) . .
C1 N1 Pd1 120.6(3) . .
N1 C1 C2 121.9(4) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C1 C2 C3 119.2(4) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C2 C3 C4 119.2(4) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 118.9(4) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 122.1(4) . .
N1 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.023(3) 2_666
Pd1 N1 2.023(3) .
Pd1 Br1 2.4340(4) .
Pd1 Br1 2.4340(4) 2_666
N1 C5 1.343(5) .
N1 C1 1.348(5) .
C1 C2 1.379(5) .
C1 H1 0.9400 .
C2 C3 1.380(6) .
C2 H2 0.9400 .
C3 C4 1.381(7) .
C3 H3 0.9400 .
C4 C5 1.383(6) .
C4 H4 0.9400 .
C5 H5 0.9400 .
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
C5 N1 C1 C2 1.3(6) . . . .
Pd1 N1 C1 C2 -177.9(3) . . . .
N1 C1 C2 C3 -1.2(6) . . . .
C1 C2 C3 C4 0.4(6) . . . .
C2 C3 C4 C5 0.2(6) . . . .
C1 N1 C5 C4 -0.6(6) . . . .
Pd1 N1 C5 C4 178.5(3) . . . .
C3 C4 C5 N1 -0.1(6) . . . .
