#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:10:40 +0200 (mar 11 de jul de 2017) $
#$Revision: 198633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504595.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_4504595
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 H12 Cl4 N2 Pt'
_chemical_formula_weight         521.12
_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                96.32(2)
_cell_angle_beta                 110.098(16)
_cell_angle_gamma                105.810(13)
_cell_formula_units_Z            1
_cell_length_a                   6.8110(14)
_cell_length_b                   7.7102(18)
_cell_length_c                   7.8300(16)
_cell_measurement_reflns_used    85
_cell_measurement_temperature    173(2)
_cell_volume                     361.98(15)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker xcif'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker area detector'
_diffrn_measurement_method       'omega 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            3289
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    10.414
_exptl_absorpt_correction_T_max  0.694158
_exptl_absorpt_correction_T_min  0.465344
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.894
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0242
_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)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                1607
_reflns_number_total             1607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050362osi20050725_015150.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        361.97(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504595
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
Pt1 Pt 0.5000 0.0000 0.0000 0.01969(9) Uani 1 2 d S
Cl1 Cl 0.24388(18) -0.22001(17) 0.06305(17) 0.0312(2) Uani 1 1 d .
Cl2 Cl 0.21384(17) 0.04171(16) -0.23858(16) 0.0288(2) Uani 1 1 d .
N1 N -0.2334(6) -0.2362(5) -0.2428(6) 0.0259(8) Uani 1 1 d .
H1A H -0.0900 -0.1760 -0.1975 0.031 Uiso 1 1 calc R
C3 C -0.6812(7) -0.4200(6) -0.3775(7) 0.0258(9) Uani 1 1 d .
C11 C -0.9195(8) -0.5228(7) -0.4405(7) 0.0280(9) Uani 1 1 d .
H11A H -0.9613 -0.6289 -0.3930 0.034 Uiso 1 1 calc R
C2 C -0.5941(8) -0.2778(7) -0.4560(7) 0.0295(10) Uani 1 1 d .
H2A H -0.6905 -0.2438 -0.5564 0.035 Uiso 1 1 calc R
C4 C -0.5327(8) -0.4669(7) -0.2320(7) 0.0305(10) Uani 1 1 d .
H4A H -0.5859 -0.5645 -0.1781 0.037 Uiso 1 1 calc R
C5 C -0.3099(8) -0.3719(7) -0.1670(7) 0.0308(10) Uani 1 1 d .
H5A H -0.2093 -0.4032 -0.0671 0.037 Uiso 1 1 calc R
C1 C -0.3686(8) -0.1877(7) -0.3869(7) 0.0291(10) Uani 1 1 d .
H1B H -0.3086 -0.0923 -0.4401 0.035 Uiso 1 1 calc R
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
Pt1 0.01405(12) 0.02047(13) 0.02119(13) 0.00252(8) 0.00516(9) 0.00372(8)
Cl1 0.0185(5) 0.0346(6) 0.0362(6) 0.0154(5) 0.0070(4) 0.0041(4)
Cl2 0.0176(5) 0.0336(6) 0.0311(6) 0.0131(4) 0.0053(4) 0.0054(4)
N1 0.0163(16) 0.0261(19) 0.0288(19) -0.0010(15) 0.0069(14) 0.0024(14)
C3 0.020(2) 0.025(2) 0.028(2) -0.0034(17) 0.0089(17) 0.0051(17)
C11 0.024(2) 0.030(2) 0.031(2) 0.0088(18) 0.0121(19) 0.0082(18)
C2 0.025(2) 0.031(2) 0.027(2) 0.0055(18) 0.0035(18) 0.0110(19)
C4 0.024(2) 0.033(2) 0.032(2) 0.0060(19) 0.0100(19) 0.0058(19)
C5 0.024(2) 0.032(2) 0.030(2) 0.0047(19) 0.0053(18) 0.0074(19)
C1 0.030(2) 0.028(2) 0.032(2) 0.0100(19) 0.016(2) 0.0080(19)
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'
Pt Pt -1.7033 8.3905 '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
Cl1 Pt1 Cl1 180.0 . 2_655
Cl1 Pt1 Cl2 89.69(5) . .
Cl1 Pt1 Cl2 90.31(5) 2_655 .
Cl1 Pt1 Cl2 90.31(5) . 2_655
Cl1 Pt1 Cl2 89.69(5) 2_655 2_655
Cl2 Pt1 Cl2 180.0 . 2_655
C5 N1 C1 122.2(4) . .
C4 C3 C2 118.0(4) . .
C4 C3 C11 118.2(5) . .
C2 C3 C11 123.8(4) . .
C11 C11 C3 124.6(6) 2_344 .
C1 C2 C3 119.9(4) . .
C5 C4 C3 119.9(5) . .
N1 C5 C4 120.5(5) . .
N1 C1 C2 119.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 Cl1 2.3083(12) .
Pt1 Cl1 2.3084(12) 2_655
Pt1 Cl2 2.3159(12) .
Pt1 Cl2 2.3160(12) 2_655
N1 C5 1.330(7) .
N1 C1 1.352(7) .
C3 C4 1.397(7) .
C3 C2 1.406(8) .
C3 C11 1.473(6) .
C11 C11 1.331(10) 2_344
C2 C1 1.378(7) .
C4 C5 1.371(7) .
