#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:20:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179785 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/81/7008172.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_7008172
loop_
_publ_author_name
'Panda, Manashi'
'Das, Srijit'
'Mostafa, Golam'
'Castineiras, Alfonso'
'Goswami, Sreebrata'
_publ_section_title
;
 Platinum complexes of diazo ligands. Studies of regioselective
 aromatic ring amination, oxidative halogen addition and reductive
 halogen elimination reactions.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1249
_journal_page_last               1255
_journal_paper_doi               10.1039/b418470j
_journal_year                    2005
_chemical_formula_moiety         '[PtCl2(L1c)]'
_chemical_formula_sum            'C11 H8 Cl3 N3 Pt'
_chemical_formula_weight         483.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.766(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3352(3)
_cell_length_b                   19.9225(12)
_cell_length_c                   9.3996(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.405
_cell_measurement_theta_min      8.646
_cell_volume                     1364.0(2)
_computing_cell_refinement       'CAD4-Express Software (Nonius, 1994)'
_computing_data_collection       'CAD4-Express Software (Nonius, 1994)'
_computing_data_reduction        'GENHKL (Kretschmar, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3866
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.857
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.7386
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+0.1568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                2745
_reflns_number_total             3289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418470j.txt
_cod_data_source_block           compound_1c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7008172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.21557(2) 0.045809(7) 0.556992(15) 0.02744(6) Uani 1 1 d . . .
Cl1 Cl 0.28559(17) -0.05227(5) 0.67803(12) 0.0394(2) Uani 1 1 d . . .
Cl2 Cl 0.1714(2) 0.09857(6) 0.76538(11) 0.0469(3) Uani 1 1 d . . .
N1 N 0.1517(5) 0.11908(17) 0.2996(4) 0.0328(8) Uani 1 1 d . . .
N2 N 0.1593(5) 0.12452(17) 0.4348(4) 0.0303(7) Uani 1 1 d . . .
N6 N 0.2436(5) 0.00934(18) 0.3635(3) 0.0298(7) Uani 1 1 d . . .
C1 C 0.1991(6) 0.0548(2) 0.2585(5) 0.0341(9) Uani 1 1 d . . .
C2 C 0.2061(7) 0.0405(3) 0.1140(5) 0.0443(11) Uani 1 1 d . . .
H2 H 0.1712 0.0724 0.0439 0.053 Uiso 1 1 d R . .
C3 C 0.2654(7) -0.0214(3) 0.0780(5) 0.0489(13) Uani 1 1 d . . .
H3 H 0.2713 -0.0326 -0.0174 0.059 Uiso 1 1 d R . .
C4 C 0.3169(7) -0.0678(3) 0.1867(6) 0.0467(12) Uani 1 1 d . . .
H4 H 0.3609 -0.1098 0.1639 0.056 Uiso 1 1 d R . .
C5 C 0.3027(7) -0.0516(2) 0.3285(5) 0.0408(11) Uani 1 1 d . . .
H5 H 0.3345 -0.0832 0.4000 0.049 Uiso 1 1 d R . .
C11 C 0.1189(6) 0.1911(2) 0.4833(4) 0.0314(9) Uani 1 1 d . . .
C12 C 0.2551(6) 0.2318(3) 0.5440(6) 0.0468(12) Uani 1 1 d . . .
C13 C 0.2169(7) 0.2947(2) 0.5943(6) 0.0501(13) Uani 1 1 d . . .
H13 H 0.3115 0.3226 0.6336 0.060 Uiso 1 1 d R . .
C14 C 0.0382(7) 0.3157(2) 0.5858(6) 0.0506(13) Uani 1 1 d . . .
H14 H 0.0106 0.3573 0.6230 0.061 Uiso 1 1 d R . .
C15 C -0.0983(8) 0.2762(3) 0.5235(8) 0.0689(18) Uani 1 1 d . . .
H15 H -0.2189 0.2915 0.5152 0.083 Uiso 1 1 d R . .
C16 C -0.0606(7) 0.2130(3) 0.4718(7) 0.0567(15) Uani 1 1 d . . .
H16 H -0.1552 0.1858 0.4300 0.068 Uiso 1 1 d R . .
Cl3A Cl 0.4831(16) 0.2062(6) 0.542(7) 0.088(10) Uani 0.57(7) 1 d P . .
Cl3B Cl 0.457(9) 0.217(3) 0.437(12) 0.072(19) Uani 0.10(3) 1 d P . .
Cl3C Cl 0.476(3) 0.2047(9) 0.588(3) 0.044(4) Uani 0.33(8) 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
_geom_angle_publ_flag
N2 Pt1 N6 78.11(14) . . y
N2 Pt1 Cl2 95.34(10) . . y
N6 Pt1 Cl2 173.41(10) . . y
N2 Pt1 Cl1 173.92(10) . . y
N6 Pt1 Cl1 95.81(11) . . y
Cl2 Pt1 Cl1 90.74(4) . . y
N2 N1 C1 111.9(3) . . ?
N1 N2 C11 114.1(3) . . ?
N1 N2 Pt1 120.0(3) . . ?
C11 N2 Pt1 125.9(3) . . ?
C5 N6 C1 119.0(4) . . ?
C5 N6 Pt1 128.6(3) . . ?
C1 N6 Pt1 112.4(3) . . ?
N6 C1 N1 117.4(4) . . ?
N6 C1 C2 122.8(4) . . ?
N1 C1 C2 119.7(4) . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N6 C5 C4 120.6(4) . . ?
N6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C12 C11 C16 119.4(4) . . ?
C12 C11 N2 120.8(4) . . ?
C16 C11 N2 119.7(4) . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 Cl3C 122.7(7) . . ?
C13 C12 Cl3C 115.5(7) . . ?
C11 C12 Cl3A 118.5(11) . . ?
C13 C12 Cl3A 120.1(9) . . ?
Cl3C C12 Cl3A 14.6(17) . . ?
C11 C12 Cl3B 105.4(16) . . ?
C13 C12 Cl3B 121.5(13) . . ?
Cl3C C12 Cl3B 46(3) . . ?
Cl3A C12 Cl3B 31(3) . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.2(5) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
Cl3B Cl3A C12 83(2) . . ?
Cl3A Cl3B Cl3C 5.9(14) . . ?
Cl3A Cl3B C12 65.7(13) . . ?
Cl3C Cl3B C12 59.9(17) . . ?
Cl3B Cl3C C12 74(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 1.959(3) . y
Pt1 N6 1.992(3) . y
Pt1 Cl2 2.2796(11) . y
Pt1 Cl1 2.2888(10) . y
N1 N2 1.271(4) . ?
N1 C1 1.394(5) . ?
N2 C11 1.445(5) . ?
N6 C5 1.343(5) . ?
N6 C1 1.350(5) . ?
C1 C2 1.395(6) . ?
C2 C3 1.364(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C11 C12 1.360(6) . ?
C11 C16 1.379(7) . ?
C12 C13 1.379(7) . ?
C12 Cl3C 1.715(19) . ?
C12 Cl3A 1.751(15) . ?
C12 Cl3B 1.91(2) . ?
C13 C14 1.369(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.352(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
Cl3A Cl3B 1.00(9) . ?
Cl3B Cl3C 1.42(10) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C11 177.5(4) . . . . ?
C1 N1 N2 Pt1 -4.0(5) . . . . ?
N6 Pt1 N2 N1 4.6(3) . . . . ?
Cl2 Pt1 N2 N1 -174.6(3) . . . . ?
Cl1 Pt1 N2 N1 4.0(12) . . . . ?
N6 Pt1 N2 C11 -177.1(4) . . . . ?
Cl2 Pt1 N2 C11 3.6(3) . . . . ?
Cl1 Pt1 N2 C11 -177.7(8) . . . . ?
N2 Pt1 N6 C5 174.4(4) . . . . ?
Cl2 Pt1 N6 C5 -179.1(7) . . . . ?
Cl1 Pt1 N6 C5 -5.6(4) . . . . ?
N2 Pt1 N6 C1 -4.0(3) . . . . ?
Cl2 Pt1 N6 C1 2.5(11) . . . . ?
Cl1 Pt1 N6 C1 175.9(3) . . . . ?
C5 N6 C1 N1 -175.2(4) . . . . ?
Pt1 N6 C1 N1 3.4(5) . . . . ?
C5 N6 C1 C2 2.1(7) . . . . ?
Pt1 N6 C1 C2 -179.3(4) . . . . ?
N2 N1 C1 N6 0.2(6) . . . . ?
N2 N1 C1 C2 -177.2(4) . . . . ?
N6 C1 C2 C3 -1.8(8) . . . . ?
N1 C1 C2 C3 175.4(5) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 1.9(8) . . . . ?
C1 N6 C5 C4 -0.3(7) . . . . ?
Pt1 N6 C5 C4 -178.7(4) . . . . ?
C3 C4 C5 N6 -1.6(8) . . . . ?
N1 N2 C11 C12 -105.2(5) . . . . ?
Pt1 N2 C11 C12 76.5(5) . . . . ?
N1 N2 C11 C16 76.7(6) . . . . ?
Pt1 N2 C11 C16 -101.7(5) . . . . ?
C16 C11 C12 C13 0.0(8) . . . . ?
N2 C11 C12 C13 -178.1(5) . . . . ?
C16 C11 C12 Cl3C 169.9(12) . . . . ?
N2 C11 C12 Cl3C -8.2(13) . . . . ?
C16 C11 C12 Cl3A -174(2) . . . . ?
N2 C11 C12 Cl3A 8(2) . . . . ?
C16 C11 C12 Cl3B -143(4) . . . . ?
N2 C11 C12 Cl3B 39(4) . . . . ?
C11 C12 C13 C14 1.5(9) . . . . ?
Cl3C C12 C13 C14 -169.1(12) . . . . ?
Cl3A C12 C13 C14 175(2) . . . . ?
Cl3B C12 C13 C14 139(4) . . . . ?
C12 C13 C14 C15 -2.6(9) . . . . ?
C13 C14 C15 C16 2.2(10) . . . . ?
C12 C11 C16 C15 -0.4(8) . . . . ?
N2 C11 C16 C15 177.7(5) . . . . ?
C14 C15 C16 C11 -0.7(10) . . . . ?
C11 C12 Cl3A Cl3B 72.0(16) . . . . ?
C13 C12 Cl3A Cl3B -102(3) . . . . ?
Cl3C C12 Cl3A Cl3B -177(5) . . . . ?
C12 Cl3A Cl3B Cl3C 8(15) . . . . ?
C11 C12 Cl3B Cl3A -119.9(13) . . . . ?
C13 C12 Cl3B Cl3A 97(4) . . . . ?
Cl3C C12 Cl3B Cl3A 1.0(18) . . . . ?
C11 C12 Cl3B Cl3C -120.9(15) . . . . ?
C13 C12 Cl3B Cl3C 96(3) . . . . ?
Cl3A C12 Cl3B Cl3C -1.0(18) . . . . ?
Cl3A Cl3B Cl3C C12 -171(15) . . . . ?
C11 C12 Cl3C Cl3B 79.5(15) . . . . ?
C13 C12 Cl3C Cl3B -110.1(18) . . . . ?
Cl3A C12 Cl3C Cl3B 2(4) . . . . ?
