#------------------------------------------------------------------------------
#$Date: 2017-05-05 00:35:38 +0300 (Fri, 05 May 2017) $
#$Revision: 196115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/57/4345700.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_4345700
loop_
_publ_author_name
'Juribašić Kulcsár, Marina'
'Halasz, Ivan'
'Budimir, Ana'
'Užarević, Krunoslav'
'Lukin, Stipe'
'Monas, Andrea'
'Emmerling, Franziska'
'Plavec, Janez'
'Ćurić, Manda'
_publ_section_title
;
 Reversible Gas-Solid Ammonia N-H Bond Activation Mediated by an
 Organopalladium Complex.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5342
_journal_page_last               5351
_journal_paper_doi               10.1021/acs.inorgchem.7b00422
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C12 H14 Cl2 N4 Pd2'
_chemical_formula_sum            'C12 H14 Cl2 N4 Pd2'
_chemical_formula_weight         498.016
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.5035(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.89523(28)
_cell_length_b                   17.49071(46)
_cell_length_c                   4.500020(95)
_cell_measurement_temperature    293
_cell_volume                     724.63(3)
_computing_cell_refinement       Topas
_computing_data_collection       Bruker
_computing_data_reduction        none
_computing_structure_refinement  Topas
_computing_structure_solution    Topas
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
'high-resolution laboratory powder diffractometer'
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.282
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.019
_pd_proc_ls_prof_wR_factor       0.024
_refine_ls_goodness_of_fit_all   1.55
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     43
_refine_ls_R_Fsqd_factor         0.010
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            ic7b00422_si_004.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4345700--4345701.cif.'
_cod_original_cell_volume        724.628(33)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4345700
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
C1 C 4 -0.6122(41) 0.41284(86) -1.2551(83) 1 2.568(70)
C3 C 4 -0.8222(42) 0.4203(11) -1.0999(87) 1 2.568(70)
H3 H 4 -0.8827(42) 0.3973(12) -1.0091(88) 1 2.568(70)
C2 C 4 -0.7044(41) 0.37954(95) -1.1208(85) 1 2.568(70)
H2 H 4 -0.6873(40) 0.32978(95) -1.0441(86) 1 2.568(70)
Pd Pd 4 -0.4388(40) 0.37060(82) -1.2950(80) 1 2.568(70)
C5 C 4 -0.7597(44) 0.52938(99) -1.3430(87) 1 2.568(70)
H5 H 4 -0.7767(45) 0.5796(10) -1.4146(90) 1 2.568(70)
C4 C 4 -0.6436(43) 0.48863(91) -1.3669(84) 1 2.568(70)
C6 C 4 -0.8498(44) 0.4941(11) -1.2123(88) 1 2.568(70)
H6 H 4 -0.9294(45) 0.5203(12) -1.1999(90) 1 2.568(70)
N1 N 4 -0.5489(43) 0.52292(96) -1.4940(83) 1 2.568(70)
Cl Cl 4 -0.7877(15) 0.69028(39) -0.7323(13) 1 2.568(70)
N10 N 4 0.0341(39) 0.2439(17) 0.4033(82) 1 2.568(70)
H11 H 4 0.0051(99) 0.2384(30) 0.581(19) 1 2.568(70)
H12 H 4 -0.042(16) 0.2683(46) 0.235(18) 1 2.568(70)
H13 H 4 0.1193(74) 0.2744(63) 0.460(31) 1 2.568(70)
