#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180415 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/84/7208483.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_7208483
loop_
_publ_author_name
'Enríquez, Adriana Cruz'
'Pérez, Marely G. Figueroa'
'Sánchez, Jorge L. Almaral'
'Höpfl, Herbert'
'Parra-Hake, Miguel'
'Campos-Gaxiola, José J.'
_publ_section_title
;
 Supramolecular networks in organic--inorganic hybrid materials from
 perchlorometalate(ii) salts and 2,4,5-tri(4-pyridyl)imidazole
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6146
_journal_paper_doi               10.1039/c2ce25476j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C18 H16 N5), 3(Cl4 Pt), 4(H2 O)'
_chemical_formula_sum            'C36 H40 Cl12 N10 O4 Pt3'
_chemical_formula_weight         1687.45
_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                102.927(3)
_cell_angle_beta                 102.710(3)
_cell_angle_gamma                93.364(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4937(13)
_cell_length_b                   11.609(2)
_cell_length_c                   14.781(3)
_cell_measurement_reflns_used    4293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.58
_cell_volume                     1214.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11670
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    9.328
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.394
_refine_diff_density_min         -3.935
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0560
_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)+(0.0330P)²+16.4494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                3746
_reflns_number_total             4257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25476j.txt
_cod_data_source_block           5ppchuym
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1214.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208483
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 0.99096(6) 0.77987(4) 0.70984(3) 0.01526(14) Uani 1 1 d .
Pt2 Pt 0.0000 0.5000 0.0000 0.0371(2) Uani 1 2 d S
Cl1 Cl 1.3002(4) 0.7602(3) 0.7549(2) 0.0243(7) Uani 1 1 d .
Cl2 Cl 1.0440(4) 0.9595(2) 0.8228(2) 0.0240(6) Uani 1 1 d .
Cl3 Cl 0.6821(4) 0.7989(2) 0.6634(2) 0.0233(6) Uani 1 1 d .
Cl4 Cl 0.9463(4) 0.6009(3) 0.5982(2) 0.0264(7) Uani 1 1 d .
Cl5 Cl 0.0400(5) 0.6997(3) 0.0787(2) 0.0411(9) Uani 1 1 d .
Cl6 Cl 0.2988(6) 0.5073(3) -0.0108(3) 0.0568(11) Uani 1 1 d .
N1 N 0.6422(13) 1.0025(8) 0.3332(7) 0.022(2) Uani 1 1 d D
H1' H 0.672(17) 1.064(7) 0.317(9) 0.033 Uiso 1 1 d D
N2 N 0.6724(12) 0.8800(8) 0.4289(7) 0.021(2) Uani 1 1 d .
N3 N 0.9462(14) 1.2665(9) 0.6632(8) 0.027(2) Uani 1 1 d D
H3' H 1.000(16) 1.324(8) 0.708(7) 0.041 Uiso 1 1 d D
N4 N 0.3619(15) 0.8554(10) -0.0179(7) 0.029(2) Uani 1 1 d D
H4' H 0.319(18) 0.853(13) -0.076(3) 0.043 Uiso 1 1 d D
N5 N 0.4343(14) 0.4508(8) 0.2982(8) 0.026(2) Uani 1 1 d D
H5' H 0.397(17) 0.379(3) 0.292(10) 0.039 Uiso 1 1 d D
C1 C 0.6974(15) 0.9905(10) 0.4238(8) 0.018(2) Uani 1 1 d .
C2 C 0.5773(15) 0.8918(10) 0.2753(8) 0.020(3) Uani 1 1 d .
C3 C 0.5956(16) 0.8169(10) 0.3382(9) 0.023(3) Uani 1 1 d .
C4 C 0.7820(16) 1.0888(10) 0.5074(8) 0.022(3) Uani 1 1 d .
C5 C 0.8095(16) 1.2065(11) 0.4996(9) 0.026(3) Uani 1 1 d .
H5 H 0.7704 1.2256 0.4396 0.031 Uiso 1 1 calc R
C6 C 0.8921(17) 1.2921(11) 0.5782(10) 0.030(3) Uani 1 1 d .
H6 H 0.9122 1.3718 0.5732 0.036 Uiso 1 1 calc R
C7 C 0.9196(18) 1.1554(11) 0.6742(10) 0.033(3) Uani 1 1 d .
H7 H 0.9569 1.1403 0.7358 0.039 Uiso 1 1 calc R
C8 C 0.8400(16) 1.0653(11) 0.5981(9) 0.027(3) Uani 1 1 d .
H8 H 0.8233 0.9866 0.6057 0.032 Uiso 1 1 calc R
C9 C 0.5054(15) 0.8777(10) 0.1730(8) 0.020(3) Uani 1 1 d .
C10 C 0.3887(15) 0.9579(11) 0.1411(9) 0.023(3) Uani 1 1 d .
H10 H 0.3598 1.0218 0.1861 0.027 Uiso 1 1 calc R
C11 C 0.3157(16) 0.9448(11) 0.0448(9) 0.028(3) Uani 1 1 d .
H11 H 0.2341 0.9979 0.0231 0.033 Uiso 1 1 calc R
C12 C 0.4748(17) 0.7770(11) 0.0084(10) 0.032(3) Uani 1 1 d .
H12 H 0.5033 0.7154 -0.0388 0.038 Uiso 1 1 calc R
C13 C 0.5500(17) 0.7864(10) 0.1047(9) 0.026(3) Uani 1 1 d .
H13 H 0.6308 0.7317 0.1241 0.031 Uiso 1 1 calc R
C14 C 0.5359(15) 0.6876(10) 0.3215(8) 0.021(3) Uani 1 1 d .
C15 C 0.4142(17) 0.6221(11) 0.2378(9) 0.027(3) Uani 1 1 d .
H15 H 0.3662 0.6591 0.1879 0.033 Uiso 1 1 calc R
C16 C 0.3646(17) 0.5042(11) 0.2283(9) 0.027(3) Uani 1 1 d .
H16 H 0.2802 0.4594 0.1718 0.032 Uiso 1 1 calc R
C17 C 0.5514(18) 0.5108(11) 0.3787(10) 0.031(3) Uani 1 1 d .
H17 H 0.5987 0.4710 0.4269 0.037 Uiso 1 1 calc R
C18 C 0.6042(16) 0.6302(10) 0.3924(8) 0.022(3) Uani 1 1 d .
H18 H 0.6871 0.6730 0.4501 0.027 Uiso 1 1 calc R
O31 O 0.7753(13) 0.7693(9) 0.8996(7) 0.037(2) Uani 1 1 d D
H31A H 0.852(16) 0.760(14) 0.947(7) 0.055 Uiso 1 1 d D
H31B H 0.826(18) 0.802(13) 0.865(9) 0.055 Uiso 1 1 d D
O32 O 0.1392(16) 0.4709(8) 0.77215(19) 0.050(3) Uani 1 1 d D
H32A H 0.1482 0.4995 0.8307 0.074 Uiso 1 1 d D
H32B H 0.13(2) 0.515(12) 0.734(9) 0.074 Uiso 1 1 d D
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'
O O 0.0106 0.0060 '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
Cl4 Pt1 Cl3 89.55(10) . .
Cl4 Pt1 Cl1 90.07(10) . .
Cl3 Pt1 Cl1 179.48(11) . .
Cl4 Pt1 Cl2 178.52(11) . .
Cl3 Pt1 Cl2 91.92(10) . .
Cl1 Pt1 Cl2 88.46(10) . .
Cl6 Pt2 Cl6 180.0(2) . 2_565
Cl6 Pt2 Cl5 88.62(13) . 2_565
Cl6 Pt2 Cl5 91.38(13) 2_565 2_565
Cl6 Pt2 Cl5 91.38(13) . .
Cl6 Pt2 Cl5 88.62(13) 2_565 .
Cl5 Pt2 Cl5 180.0(2) 2_565 .
C1 N1 C2 107.7(9) . .
C1 N2 C3 105.6(10) . .
C6 N3 C7 121.8(11) . .
C12 N4 C11 123.4(11) . .
C17 N5 C16 121.5(11) . .
N2 C1 N1 112.1(10) . .
N2 C1 C4 123.2(10) . .
N1 C1 C4 124.7(10) . .
N1 C2 C3 104.1(10) . .
N1 C2 C9 119.9(10) . .
C3 C2 C9 136.0(11) . .
N2 C3 C2 110.4(10) . .
N2 C3 C14 118.6(10) . .
C2 C3 C14 130.9(11) . .
C5 C4 C8 118.2(11) . .
C5 C4 C1 122.0(10) . .
C8 C4 C1 119.8(10) . .
C6 C5 C4 119.2(12) . .
N3 C6 C5 120.9(12) . .
N3 C7 C8 120.3(12) . .
C7 C8 C4 119.5(12) . .
C13 C9 C10 118.4(11) . .
C13 C9 C2 122.1(11) . .
C10 C9 C2 119.5(10) . .
C11 C10 C9 120.5(11) . .
N4 C11 C10 118.8(12) . .
N4 C12 C13 119.7(12) . .
C12 C13 C9 119.2(11) . .
C18 C14 C15 118.6(11) . .
C18 C14 C3 118.5(11) . .
C15 C14 C3 122.9(11) . .
C16 C15 C14 119.4(12) . .
N5 C16 C15 120.6(12) . .
N5 C17 C18 120.3(12) . .
C17 C18 C14 119.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 Cl4 2.301(3) .
Pt1 Cl3 2.304(3) .
Pt1 Cl1 2.306(3) .
Pt1 Cl2 2.312(3) .
Pt2 Cl6 2.278(5) .
Pt2 Cl6 2.278(5) 2_565
Pt2 Cl5 2.318(3) 2_565
Pt2 Cl5 2.318(3) .
N1 C1 1.353(14) .
N1 C2 1.368(15) .
N2 C1 1.307(14) .
N2 C3 1.355(15) .
N3 C6 1.337(16) .
N3 C7 1.344(15) .
N4 C12 1.340(17) .
N4 C11 1.345(16) .
N5 C17 1.329(16) .
N5 C16 1.346(16) .
C1 C4 1.473(16) .
C2 C3 1.400(16) .
C2 C9 1.457(16) .
C3 C14 1.490(16) .
C4 C5 1.405(16) .
C4 C8 1.408(16) .
C5 C6 1.348(17) .
C7 C8 1.349(17) .
C9 C13 1.402(16) .
C9 C10 1.402(16) .
C10 C11 1.377(17) .
C12 C13 1.389(18) .
C14 C18 1.385(16) .
C14 C15 1.394(16) .
C15 C16 1.364(17) .
C17 C18 1.376(17) .
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
C3 N2 C1 N1 -0.8(13)
C3 N2 C1 C4 -178.8(10)
C2 N1 C1 N2 -0.2(13)
C2 N1 C1 C4 177.7(10)
C1 N1 C2 C3 1.1(12)
C1 N1 C2 C9 179.1(10)
C1 N2 C3 C2 1.5(13)
C1 N2 C3 C14 -175.1(10)
N1 C2 C3 N2 -1.6(13)
C9 C2 C3 N2 -179.1(12)
N1 C2 C3 C14 174.4(11)
C9 C2 C3 C14 -3(2)
N2 C1 C4 C5 179.1(11)
N1 C1 C4 C5 1.3(17)
N2 C1 C4 C8 -0.1(17)
N1 C1 C4 C8 -177.8(11)
C8 C4 C5 C6 0.9(17)
C1 C4 C5 C6 -178.3(11)
C7 N3 C6 C5 -0.6(19)
C4 C5 C6 N3 -0.6(18)
C6 N3 C7 C8 1.5(19)
N3 C7 C8 C4 -1.1(19)
C5 C4 C8 C7 0.0(18)
C1 C4 C8 C7 179.2(11)
N1 C2 C9 C13 136.0(12)
C3 C2 C9 C13 -47(2)
N1 C2 C9 C10 -43.6(15)
C3 C2 C9 C10 133.6(14)
C13 C9 C10 C11 1.9(17)
C2 C9 C10 C11 -178.5(10)
C12 N4 C11 C10 0.6(18)
C9 C10 C11 N4 -1.6(17)
C11 N4 C12 C13 0.0(18)
N4 C12 C13 C9 0.3(18)
C10 C9 C13 C12 -1.3(17)
C2 C9 C13 C12 179.2(11)
N2 C3 C14 C18 -17.3(16)
C2 C3 C14 C18 167.0(12)
N2 C3 C14 C15 162.6(11)
C2 C3 C14 C15 -13.2(19)
C18 C14 C15 C16 0.6(17)
C3 C14 C15 C16 -179.3(11)
C17 N5 C16 C15 0.7(18)
C14 C15 C16 N5 -1.0(18)
C16 N5 C17 C18 0.1(18)
N5 C17 C18 C14 -0.5(18)
C15 C14 C18 C17 0.2(17)
C3 C14 C18 C17 -180.0(11)
