#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:21:42 +0100 (vie 25 de mar de 2016) $
#$Revision: 179812 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010800.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_7010800
loop_
_publ_author_name
'Yong-Joo Kim'
'Yong-Su Kwak'
'Young-Seon Joo'
'Soon-W. Lee'
_publ_section_title
;
 Reactions of palladium(II) and platinum(II) bis(azido) complexes with
 isocyanides: synthesis and structural characterization of
 palladium(II) and platinum(II) complexes containing carbodiimido (or
 bis(carbodiimido)) and bis(tetrazolato) ligands
;
_journal_issue                   2
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              144
_journal_page_last               151
_journal_paper_doi               10.1039/b103916b
_journal_year                    2002
_chemical_formula_sum            'C16 H36 N8 P2 Pd'
_chemical_formula_weight         508.87
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.422(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3758(8)
_cell_length_b                   15.6567(13)
_cell_length_c                   12.6709(15)
_cell_measurement_temperature    294(2)
_cell_volume                     1263.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2399
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.877
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0089(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²+0.7286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                2009
_reflns_number_total             2192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103916b.txt
_cod_data_source_block           pdcnr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.7286P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.7286P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7010800
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_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.0000 0.5000 0.5000 0.03311(13) Uani 1 d S . .
P1 P 0.13054(11) 0.39761(4) 0.38945(5) 0.04083(18) Uani 1 d . . .
N1 N 0.0357(4) 0.63836(15) 0.33267(18) 0.0508(6) Uani 1 d . . .
N2 N 0.1651(5) 0.70108(17) 0.3014(2) 0.0720(8) Uani 1 d . . .
N3 N 0.3310(5) 0.69592(19) 0.3615(3) 0.0758(8) Uani 1 d . . .
N4 N 0.3137(4) 0.63206(16) 0.4340(2) 0.0620(7) Uani 1 d . . .
C1 C 0.2105(5) 0.29715(18) 0.4485(2) 0.0608(8) Uani 1 d . . .
H1A H 0.0995 0.2753 0.4897 0.091 Uiso 1 calc R . .
H1B H 0.3339 0.3057 0.4933 0.091 Uiso 1 calc R . .
H1C H 0.2408 0.2570 0.3939 0.091 Uiso 1 calc R . .
C2 C -0.0654(6) 0.3656(2) 0.2896(3) 0.0705(10) Uani 1 d . . .
H2A H -0.1188 0.4153 0.2530 0.106 Uiso 1 calc R . .
H2B H -0.1784 0.3369 0.3227 0.106 Uiso 1 calc R . .
H2C H -0.0031 0.3277 0.2403 0.106 Uiso 1 calc R . .
C3 C 0.3572(6) 0.4272(2) 0.3169(3) 0.0734(10) Uani 1 d . . .
H3A H 0.3311 0.4808 0.2818 0.110 Uiso 1 calc R . .
H3B H 0.3840 0.3840 0.2655 0.110 Uiso 1 calc R . .
H3C H 0.4771 0.4327 0.3649 0.110 Uiso 1 calc R . .
C4 C 0.1268(4) 0.59606(16) 0.4154(2) 0.0423(6) Uani 1 d . . .
C5 C -0.1698(6) 0.6276(3) 0.2823(3) 0.0713(9) Uani 1 d . . .
H5A H -0.2548 0.6775 0.2955 0.086 Uiso 1 calc R . .
H5B H -0.2379 0.5784 0.3123 0.086 Uiso 1 calc R . .
C6 C -0.1545(9) 0.6150(4) 0.1623(4) 0.1159(17) Uani 1 d . . .
H6A H -0.0964 0.6664 0.1324 0.139 Uiso 1 calc R . .
H6B H -0.0577 0.5686 0.1501 0.139 Uiso 1 calc R . .
C7 C -0.3528(11) 0.5962(4) 0.1074(4) 0.144(2) Uani 1 d . . .
H7A H -0.4543 0.6408 0.1201 0.173 Uiso 1 calc R . .
H7B H -0.4084 0.5423 0.1313 0.173 Uiso 1 calc R . .
C8 C -0.3070(19) 0.5916(5) -0.0122(5) 0.214(5) Uani 1 d . . .
H8A H -0.4340 0.5777 -0.0520 0.321 Uiso 1 calc R . .
H8B H -0.2036 0.5483 -0.0232 0.321 Uiso 1 calc R . .
H8C H -0.2553 0.6458 -0.0351 0.321 Uiso 1 calc R . .
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'
P P 0.1023 0.0942 '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
C4 Pd1 C4 180.0 3_566 . ?
C4 Pd1 P1 91.84(8) 3_566 3_566 ?
C4 Pd1 P1 88.16(8) . 3_566 ?
C4 Pd1 P1 88.16(8) 3_566 . ?
C4 Pd1 P1 91.84(8) . . ?
P1 Pd1 P1 180.0 3_566 . ?
C3 P1 C1 102.50(17) . . ?
C3 P1 C2 105.01(18) . . ?
C1 P1 C2 102.88(17) . . ?
C3 P1 Pd1 116.58(11) . . ?
C1 P1 Pd1 117.16(10) . . ?
C2 P1 Pd1 111.12(11) . . ?
C4 N1 N2 109.6(3) . . ?
C4 N1 C5 129.7(2) . . ?
N2 N1 C5 120.6(3) . . ?
N3 N2 N1 106.2(2) . . ?
N2 N3 N4 111.0(2) . . ?
C4 N4 N3 106.8(3) . . ?
N4 C4 N1 106.4(2) . . ?
N4 C4 Pd1 126.3(2) . . ?
N1 C4 Pd1 127.2(2) . . ?
N1 C5 C6 111.0(3) . . ?
C7 C6 C5 114.2(5) . . ?
C6 C7 C8 106.4(6) . . ?
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 C4 2.034(3) 3_566 ?
Pd1 C4 2.034(3) . ?
Pd1 P1 2.3072(6) 3_566 ?
Pd1 P1 2.3072(6) . ?
P1 C3 1.806(3) . ?
P1 C1 1.806(3) . ?
P1 C2 1.811(3) . ?
N1 C4 1.350(4) . ?
N1 N2 1.352(3) . ?
N1 C5 1.443(4) . ?
N2 N3 1.280(4) . ?
N3 N4 1.365(4) . ?
N4 C4 1.331(4) . ?
C5 C6 1.540(6) . ?
C6 C7 1.447(8) . ?
C7 C8 1.557(8) . ?
