#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504558.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_4504558
loop_
_publ_author_name
'Kumar, D. Krishna'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 N−H···Cl2−M Synthon as a
 Structure-Directing Tool:  Crystal Structures of Some
 Perchlorometallates
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              216
_journal_paper_doi               10.1021/cg050296q
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C11 H12 Cl4 N4 O2 Pt'
_chemical_formula_weight         569.14
_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                102.913(2)
_cell_angle_beta                 90.129(2)
_cell_angle_gamma                106.973(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7425(9)
_cell_length_b                   8.1137(11)
_cell_length_c                   16.254(2)
_cell_measurement_temperature    278(2)
_cell_volume                     826.79(19)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SMART 3'
_computing_molecular_graphics    'PLATON, 'MERCURY 1.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      278(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       PHI-OMEGA
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3325
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    9.141
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0239
_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+0.7873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                1880
_reflns_number_total             2118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050296qsi20050628_053513.cif
_cod_data_source_block           kkb410fm
_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        826.80(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504558
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 0.0000 0.5000 0.0000 0.03768(14) Uani 1 2 d S
Pt2 Pt 0.5000 1.0000 0.5000 0.03986(14) Uani 1 2 d S
Cl1 Cl 0.2936(3) 0.6308(2) 0.09095(10) 0.0622(5) Uani 1 1 d .
Cl2 Cl -0.0509(3) 0.77144(19) 0.00935(9) 0.0567(4) Uani 1 1 d .
Cl3 Cl 0.4341(3) 0.71873(18) 0.52195(10) 0.0537(4) Uani 1 1 d .
Cl4 Cl 0.2985(3) 0.8883(2) 0.37404(11) 0.0639(5) Uani 1 1 d .
N1 N 0.5102(7) 0.2014(6) 0.2730(3) 0.0428(12) Uani 1 1 d .
H1 H 0.4979 0.1750 0.3309 0.064 Uiso 1 1 calc R
C2 C 0.4379(9) 0.0661(8) 0.2055(4) 0.0467(15) Uani 1 1 d .
H2 H 0.3700 -0.0673 0.2130 0.070 Uiso 1 1 calc R
C3 C 0.4520(10) 0.1010(8) 0.1262(4) 0.0525(16) Uani 1 1 d .
H3 H 0.3920 -0.0052 0.0707 0.079 Uiso 1 1 calc R
C4 C 0.5436(9) 0.2730(8) 0.1177(4) 0.0465(15) Uani 1 1 d .
H4 H 0.5560 0.3003 0.0555 0.070 Uiso 1 1 calc R
C5 C 0.6200(9) 0.4111(8) 0.1897(4) 0.0419(14) Uani 1 1 d .
C6 C 0.5983(9) 0.3704(8) 0.2684(4) 0.0427(14) Uani 1 1 d .
H6 H 0.6518 0.4736 0.3254 0.064 Uiso 1 1 calc R
N7 N 0.7118(7) 0.5780(6) 0.1772(3) 0.0460(11) Uani 1 1 d .
H7 H 0.7412 0.5866 0.1172 0.069 Uiso 1 1 calc R
C8 C 0.7675(8) 0.7341(7) 0.2382(4) 0.0417(16) Uani 1 1 d .
O9 O 0.7442(8) 0.7444(6) 0.3121(3) 0.0611(12) Uani 1 1 d .
N10 N 0.8516(8) 0.8791(6) 0.2044(3) 0.0470(12) Uani 1 1 d .
H10 H 0.8534 0.8555 0.1407 0.070 Uiso 1 1 calc R
C11 C 0.9335(9) 1.0535(7) 0.2490(4) 0.0408(14) Uani 1 1 d .
C12 C 1.0058(9) 1.1811(7) 0.2022(4) 0.0424(14) Uani 1 1 d .
H12 H 0.9903 1.1424 0.1339 0.064 Uiso 1 1 calc R
C13 C 1.0964(10) 1.3556(8) 0.2425(4) 0.0496(16) Uani 1 1 d .
H13 H 1.1537 1.4540 0.2062 0.074 Uiso 1 1 calc R
C14 C 1.1138(10) 1.4044(8) 0.3302(4) 0.0521(17) Uani 1 1 d .
H14 H 1.1863 1.5405 0.3634 0.078 Uiso 1 1 calc R
N15 N 1.0387(8) 1.2788(7) 0.3726(3) 0.0490(13) Uani 1 1 d .
H15 H 1.0512 1.3157 0.4365 0.074 Uiso 1 1 calc R
C16 C 0.9478(10) 1.1069(8) 0.3361(4) 0.0457(15) Uani 1 1 d .
H16 H 0.8871 1.0124 0.3741 0.069 Uiso 1 1 calc R
O2 O 0.0989(8) 0.3136(6) 0.5384(3) 0.0707(12) Uani 1 1 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'
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'
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
Cl2 Pt1 Cl2 180.00(7) . 2_565
Cl2 Pt1 Cl1 89.49(6) . 2_565
Cl2 Pt1 Cl1 90.51(6) 2_565 2_565
Cl2 Pt1 Cl1 90.51(6) . .
Cl2 Pt1 Cl1 89.49(6) 2_565 .
Cl1 Pt1 Cl1 180.00(7) 2_565 .
Cl4 Pt2 Cl4 180.000(1) . 2_676
Cl4 Pt2 Cl3 89.41(5) . 2_676
Cl4 Pt2 Cl3 90.59(5) 2_676 2_676
Cl4 Pt2 Cl3 90.59(5) . .
Cl4 Pt2 Cl3 89.41(5) 2_676 .
Cl3 Pt2 Cl3 180.0 2_676 .
C2 N1 C6 124.1(5) . .
C2 N1 H1 118.0 . .
C6 N1 H1 118.0 . .
N1 C2 C3 118.4(6) . .
N1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C2 C3 C4 120.0(6) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.0(6) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N7 C5 C6 124.6(5) . .
N7 C5 C4 117.4(5) . .
C6 C5 C4 118.0(6) . .
N1 C6 C5 119.5(5) . .
N1 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C8 N7 C5 126.6(5) . .
C8 N7 H7 116.7 . .
C5 N7 H7 116.7 . .
O9 C8 N7 124.2(5) . .
O9 C8 N10 123.6(5) . .
N7 C8 N10 112.1(5) . .
C8 N10 C11 126.5(5) . .
C8 N10 H10 116.7 . .
C11 N10 H10 116.7 . .
C16 C11 N10 123.9(5) . .
C16 C11 C12 118.8(5) . .
N10 C11 C12 117.3(5) . .
C13 C12 C11 120.3(5) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C14 119.5(6) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
N15 C14 C13 118.3(6) . .
N15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
C14 N15 C16 124.4(5) . .
C14 N15 H15 117.8 . .
C16 N15 H15 117.8 . .
N15 C16 C11 118.6(6) . .
N15 C16 H16 120.7 . .
C11 C16 H16 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 Cl2 2.2986(14) .
Pt1 Cl2 2.2986(14) 2_565
Pt1 Cl1 2.2997(15) 2_565
Pt1 Cl1 2.2997(15) .
Pt2 Cl4 2.3017(16) .
Pt2 Cl4 2.3017(16) 2_676
Pt2 Cl3 2.3034(14) 2_676
Pt2 Cl3 2.3034(14) .
N1 C2 1.339(8) .
N1 C6 1.345(7) .
N1 H1 1.0100 .
C2 C3 1.377(9) .
C2 H2 1.0800 .
C3 C4 1.390(9) .
C3 H3 1.0800 .
C4 C5 1.402(8) .
C4 H4 1.0800 .
C5 N7 1.375(8) .
C5 C6 1.388(8) .
C6 H6 1.0800 .
N7 C8 1.374(7) .
N7 H7 1.0100 .
C8 O9 1.200(6) .
C8 N10 1.381(7) .
N10 C11 1.385(7) .
N10 H10 1.0100 .
C11 C16 1.378(8) .
C11 C12 1.396(8) .
C12 C13 1.373(8) .
C12 H12 1.0800 .
C13 C14 1.387(9) .
C13 H13 1.0800 .
C14 N15 1.335(8) .
C14 H14 1.0800 .
N15 C16 1.343(8) .
N15 H15 1.0100 .
C16 H16 1.0800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N15 H15 O2 1.01 1.69 2.663(6) 160.1 1_665
N10 H10 Cl2 1.01 2.25 3.218(5) 160.4 1_655
N7 H7 Cl2 1.01 2.69 3.597(5) 149.2 1_655
N1 H1 Cl4 1.01 2.57 3.309(5) 129.6 1_545
N1 H1 Cl3 1.01 2.35 3.250(5) 148.0 2_666
