#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:28:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179580 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/45/4504553.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_4504553
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 O Pt'
_chemical_formula_weight         553.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.8990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8984(13)
_cell_length_b                   7.0250(6)
_cell_length_c                   15.9410(14)
_cell_measurement_temperature    100(2)
_cell_volume                     1558.6(2)
_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      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5977
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    9.690
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    2.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0155
_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)+(0.0215P)²+0.0586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                1935
_reflns_number_total             2042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050296qsi20050628_053124.cif
_cod_data_source_block           kkb410em
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4504553
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.198626(10) 0.759654(15) 0.284737(9) 0.02740(8) Uani 1 1 d .
Cl1 Cl 0.17739(6) 0.63430(13) 0.40930(5) 0.0438(2) Uani 1 1 d .
Cl2 Cl 0.33367(6) 0.57576(13) 0.31311(5) 0.0448(2) Uani 1 1 d .
Cl3 Cl 0.21848(6) 0.87967(12) 0.15769(5) 0.0414(2) Uani 1 1 d .
Cl4 Cl 0.06561(6) 0.95104(12) 0.26039(5) 0.0382(2) Uani 1 1 d .
N1 N 0.4105(3) 0.7390(4) 0.1303(3) 0.0537(12) Uani 1 1 d .
H1 H 0.3495 0.7699 0.1415 0.081 Uiso 1 1 calc R
C2 C 0.4837(3) 0.6511(6) 0.1952(3) 0.0622(11) Uani 1 1 d .
H2 H 0.4764 0.6138 0.2581 0.093 Uiso 1 1 calc R
C3 C 0.5663(3) 0.6099(5) 0.1811(2) 0.0522(10) Uani 1 1 d .
H3 H 0.6246 0.5402 0.2331 0.078 Uiso 1 1 calc R
C4 C 0.5763(2) 0.6569(5) 0.0999(2) 0.0352(8) Uani 1 1 d .
C5 C 0.5001(3) 0.7463(4) 0.0338(3) 0.0413(11) Uani 1 1 d .
H5 H 0.5054 0.7841 -0.0299 0.062 Uiso 1 1 calc R
C6 C 0.4179(3) 0.7856(5) 0.0513(3) 0.0519(12) Uani 1 1 d .
H6 H 0.3584 0.8551 0.0006 0.078 Uiso 1 1 calc R
N7 N 0.66290(17) 0.6151(4) 0.09214(16) 0.0357(6) Uani 1 1 d .
H7 H 0.7098 0.5405 0.1432 0.054 Uiso 1 1 calc R
C8 C 0.6938(2) 0.6639(5) 0.0218(2) 0.0338(8) Uani 1 1 d .
O9 O 0.6419(2) 0.7194(4) -0.0502(2) 0.0520(8) Uani 1 1 d .
N10 N 0.79133(17) 0.6436(4) 0.04780(16) 0.0324(6) Uani 1 1 d .
H10 H 0.8271 0.6050 0.1122 0.049 Uiso 1 1 calc R
C11 C 0.8453(2) 0.6711(4) -0.0061(2) 0.0299(7) Uani 1 1 d .
C12 C 0.9414(3) 0.7242(4) 0.0367(3) 0.0368(9) Uani 1 1 d .
H12 H 0.9703 0.7445 0.1086 0.055 Uiso 1 1 calc R
C13 C 0.9989(3) 0.7505(4) -0.0130(3) 0.0403(11) Uani 1 1 d .
H13 H 1.0727 0.7946 0.0192 0.060 Uiso 1 1 calc R
N14 N 0.9628(3) 0.7211(4) -0.1021(2) 0.0397(8) Uani 1 1 d .
H14 H 1.0060 0.7398 -0.1380 0.060 Uiso 1 1 calc R
C15 C 0.8716(3) 0.6677(5) -0.1448(2) 0.0397(8) Uani 1 1 d .
H15 H 0.8459 0.6445 -0.2165 0.060 Uiso 1 1 calc R
C16 C 0.8104(2) 0.6423(5) -0.0988(2) 0.0347(8) Uani 1 1 d .
H16 H 0.7366 0.6008 -0.1336 0.052 Uiso 1 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'
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
Cl1 Pt1 Cl2 89.73(3) . .
Cl1 Pt1 Cl3 178.72(3) . 1
Cl2 Pt1 Cl3 90.05(3) . 1
Cl1 Pt1 Cl3 178.72(3) . .
Cl2 Pt1 Cl3 90.05(3) . .
Cl3 Pt1 Cl3 0.000(15) 1 .
Cl1 Pt1 Cl4 89.65(3) . .
Cl2 Pt1 Cl4 178.04(3) . .
Cl3 Pt1 Cl4 90.62(3) 1 .
Cl3 Pt1 Cl4 90.62(3) . .
Cl3 Cl3 Pt1 0(10) 1 .
C6 N1 C2 121.0(4) . .
C6 N1 H1 119.5 . .
C2 N1 H1 119.5 . .
N1 C2 C3 120.1(4) . .
N1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 120.4(3) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
N7 C4 C5 124.6(3) . .
N7 C4 C3 116.6(3) . .
C5 C4 C3 118.8(3) . .
C6 C5 C4 118.8(4) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
N1 C6 C5 121.1(4) . .
N1 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C4 N7 C8 127.6(3) . .
C4 N7 H7 116.2 . .
C8 N7 H7 116.2 . .
O9 C8 N10 125.3(3) . .
O9 C8 N7 124.3(3) . .
N10 C8 N7 110.4(3) . .
C8 N10 C11 125.9(3) . .
C8 N10 H10 117.0 . .
C11 N10 H10 117.0 . .
N10 C11 C16 123.9(3) . .
N10 C11 C12 117.1(3) . .
C16 C11 C12 119.0(3) . .
C13 C12 C11 119.7(4) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
N14 C13 C12 119.7(4) . .
N14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C15 N14 C13 122.1(4) . .
C15 N14 H14 118.9 . .
C13 N14 H14 118.9 . .
N14 C15 C16 120.9(3) . .
N14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C15 C16 C11 118.6(3) . .
C15 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 Cl1 2.2949(8) .
Pt1 Cl2 2.2961(8) .
Pt1 Cl3 2.3081(7) 1
Pt1 Cl3 2.3081(7) .
Pt1 Cl4 2.3102(8) .
Cl3 Cl3 0.000(2) 1
N1 C6 1.343(6) .
N1 C2 1.355(6) .
N1 H1 1.0100 .
C2 C3 1.359(5) .
C2 H2 1.0800 .
C3 C4 1.395(4) .
C3 H3 1.0800 .
C4 N7 1.371(4) .
C4 C5 1.392(5) .
C5 C6 1.377(6) .
C5 H5 1.0800 .
C6 H6 1.0800 .
N7 C8 1.399(4) .
N7 H7 1.0100 .
C8 O9 1.198(4) .
C8 N10 1.368(4) .
N10 C11 1.384(4) .
N10 H10 1.0100 .
C11 C16 1.396(4) .
C11 C12 1.399(5) .
C12 C13 1.371(6) .
C12 H12 1.0800 .
C13 N14 1.343(6) .
C13 H13 1.0800 .
N14 C15 1.338(5) .
N14 H14 1.0100 .
C15 C16 1.371(4) .
C15 H15 1.0800 .
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
N1 H1 Cl3 1.01 2.20 3.201(4) 171.4 1
N10 H10 Cl4 1.01 2.35 3.327(3) 161.9 2_645
N14 H14 Cl4 1.01 2.50 3.317(3) 138.0 4_675
N14 H14 Cl1 1.01 2.55 3.297(4) 130.6 4_675
