#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:29:14 +0100 (jue 24 de mar de 2016) $
#$Revision: 179581 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/46/4504612.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_4504612
loop_
_publ_author_name
'Adams, Christopher J.'
'Angeloni, Alessandro'
'Orpen, A. Guy'
'Podesta, Thomas J.'
'Shore, Benjamin'
_publ_section_title
;
 Crystal Synthesis of Organic−Inorganic Hybrid Salts Based on
 Tetrachloroplatinate and -palladate Salts of Organic Cations: 
 Formation of Linear, Two-, and Three-Dimensional
 NH···Cl Hydrogen Bond Networks
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              411
_journal_paper_doi               10.1021/cg050362o
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C12 H16 Cl4 N2 O6 Pd'
_chemical_formula_weight         532.47
_chemical_name_systematic
; 
 ? 
;
_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                85.754(18)
_cell_angle_beta                 73.059(23)
_cell_angle_gamma                66.135(14)
_cell_formula_units_Z            1
_cell_length_a                   6.9942(17)
_cell_length_b                   8.5052(17)
_cell_length_c                   8.9252(12)
_cell_measurement_reflns_used    67
_cell_measurement_temperature    173(2)
_cell_volume                     463.89(18)
_computing_cell_refinement       'SMART (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SMART (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995a)'
_computing_publication_material  'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4927
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.694167
_exptl_absorpt_correction_T_min  0.561429
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0309P)²+0.1963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                1951
_reflns_number_total             2105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050362osi20050725_015150.cif
_cod_data_source_block           16
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        463.89(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504612
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
Pd1 Pd -1.0000 0.5000 0.5000 0.01923(8) Uani 1 2 d S
Cl1 Cl -0.70344(8) 0.24153(6) 0.48239(6) 0.02613(12) Uani 1 1 d .
Cl2 Cl -0.88314(8) 0.61860(6) 0.66115(6) 0.02758(12) Uani 1 1 d .
O3 O -0.4090(3) 0.7985(2) 0.8934(2) 0.0323(4) Uani 1 1 d .
N1 N -1.4482(3) 1.3202(2) 0.7024(2) 0.0251(4) Uani 1 1 d .
O1 O -0.8283(3) 1.2187(3) 0.9095(2) 0.0426(4) Uani 1 1 d .
O2 O -0.7877(3) 0.9548(2) 0.8462(2) 0.0412(4) Uani 1 1 d .
C1 C -1.4083(4) 1.4266(3) 0.7796(3) 0.0266(4) Uani 1 1 d .
H1A H -1.5027 1.5422 0.7973 0.032 Uiso 1 1 calc R
C5 C -1.3181(4) 1.1534(3) 0.6725(3) 0.0284(4) Uani 1 1 d .
H5A H -1.3506 1.0843 0.6164 0.034 Uiso 1 1 calc R
C6 C -0.8866(4) 1.1214(3) 0.8601(3) 0.0279(4) Uani 1 1 d .
C4 C -1.1361(4) 1.0844(3) 0.7248(3) 0.0265(4) Uani 1 1 d .
H4A H -1.0456 0.9680 0.7065 0.032 Uiso 1 1 calc R
C3 C -1.0896(3) 1.1913(3) 0.8055(2) 0.0236(4) Uani 1 1 d .
C2 C -1.2261(4) 1.3642(3) 0.8328(2) 0.0258(4) Uani 1 1 d .
H2A H -1.1954 1.4368 0.8862 0.031 Uiso 1 1 calc R
H1 H -1.551(5) 1.360(4) 0.669(3) 0.035(8) Uiso 1 1 d .
H33 H -0.349(6) 0.796(4) 0.953(4) 0.051(10) Uiso 1 1 d .
H3 H -0.327(5) 0.775(4) 0.812(4) 0.045(9) Uiso 1 1 d .
H2 H -0.629(11) 0.887(8) 0.886(7) 0.16(2) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.01879(12) 0.01664(11) 0.02155(12) 0.00065(7) -0.00671(8) -0.00572(8)
Cl1 0.0247(3) 0.0202(2) 0.0310(3) -0.00231(18) -0.0126(2) -0.0027(2)
Cl2 0.0267(3) 0.0209(2) 0.0361(3) -0.00361(19) -0.0154(2) -0.00524(19)
O3 0.0259(9) 0.0371(9) 0.0301(9) -0.0052(7) -0.0094(8) -0.0069(7)
N1 0.0208(9) 0.0264(9) 0.0313(9) 0.0060(7) -0.0132(7) -0.0095(7)
O1 0.0480(11) 0.0545(11) 0.0460(10) 0.0150(8) -0.0300(9) -0.0319(9)
O2 0.0285(9) 0.0370(10) 0.0592(12) 0.0142(8) -0.0223(8) -0.0094(7)
C1 0.0271(11) 0.0202(10) 0.0310(11) 0.0017(8) -0.0073(8) -0.0087(8)
C5 0.0290(11) 0.0238(10) 0.0362(12) 0.0000(8) -0.0136(9) -0.0113(9)
C6 0.0255(10) 0.0338(11) 0.0302(11) 0.0101(9) -0.0127(8) -0.0159(9)
C4 0.0259(10) 0.0193(9) 0.0341(11) 0.0014(8) -0.0116(9) -0.0069(8)
C3 0.0227(10) 0.0260(10) 0.0246(10) 0.0075(8) -0.0093(8) -0.0116(8)
C2 0.0287(11) 0.0238(10) 0.0279(10) 0.0011(8) -0.0096(8) -0.0125(8)
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl2 Pd1 Cl2 180.0 . 2_366
Cl2 Pd1 Cl1 89.517(18) . 2_366
Cl2 Pd1 Cl1 90.483(18) 2_366 2_366
Cl2 Pd1 Cl1 90.483(18) . .
Cl2 Pd1 Cl1 89.517(18) 2_366 .
Cl1 Pd1 Cl1 180.0 2_366 .
C5 N1 C1 122.98(19) . .
N1 C1 C2 119.56(19) . .
N1 C5 C4 119.7(2) . .
O1 C6 O2 126.0(2) . .
O1 C6 C3 120.4(2) . .
O2 C6 C3 113.59(19) . .
C5 C4 C3 118.83(19) . .
C2 C3 C4 120.1(2) . .
C2 C3 C6 119.46(19) . .
C4 C3 C6 120.40(19) . .
C1 C2 C3 118.78(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 Cl2 2.3054(5) .
Pd1 Cl2 2.3055(5) 2_366
Pd1 Cl1 2.3093(5) 2_366
Pd1 Cl1 2.3093(5) .
N1 C5 1.335(3) .
N1 C1 1.335(3) .
O1 C6 1.215(3) .
O2 C6 1.298(3) .
C1 C2 1.378(3) .
C5 C4 1.372(3) .
C6 C3 1.511(3) .
C4 C3 1.386(3) .
C3 C2 1.384(3) .
