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#$Date: 2016-03-25 09:47:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179733 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/29/7002978.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_7002978
loop_
_publ_author_name
'Miguel, Pablo J. Sanz'
'Roitzsch, Michael'
'Yin, Lu'
'Lax, Patrick M.'
'Holland, Lars'
'Krizanovic, Olga'
'Lutterbeck, Matthias'
'Schürmann, Markus'
'Fusch, Edda C.'
'Lippert, Bernhard'
_publ_section_title
;
 On the many roles of NH3 ligands in mono- and multinuclear complexes
 of platinum
;
_journal_issue                   48
_journal_name_full               'Dalton Transactions'
_journal_page_first              10774
_journal_page_last               10786
_journal_paper_doi               10.1039/b916537a
_journal_year                    2009
_chemical_formula_sum            'C12 H8 Cl N3 O2 Pt'
_chemical_formula_weight         456.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1698(5)
_cell_length_b                   7.4365(3)
_cell_length_c                   22.5026(10)
_cell_measurement_reflns_used    23532
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.22
_cell_volume                     2371.18(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23532
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.060
_exptl_absorpt_correction_T_max  0.379
_exptl_absorpt_correction_T_min  0.141
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0243
_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)+(0.0181P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                1865
_reflns_number_total             2717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916537a.txt
_cod_data_source_block           c3264
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7002978
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.724723(11) 0.09196(2) 0.622223(7) 0.01833(7) Uani 1 1 d . . .
Cl1 Cl 0.88878(7) 0.09416(16) 0.62102(5) 0.0237(2) Uani 1 1 d . . .
O1 O 0.4607(2) -0.0270(5) 0.67977(14) 0.0282(8) Uani 1 1 d . . .
O2 O 0.4548(2) 0.1572(5) 0.56610(14) 0.0337(9) Uani 1 1 d . . .
N1 N 0.7097(3) -0.0196(5) 0.70304(15) 0.0182(9) Uani 1 1 d . . .
N2 N 0.7022(3) 0.2076(6) 0.54279(15) 0.0196(9) Uani 1 1 d . . .
N3 N 0.5869(2) 0.0821(5) 0.62296(15) 0.0194(8) Uani 1 1 d . . .
C1 C 0.5442(3) 0.0001(6) 0.6716(2) 0.0229(11) Uani 1 1 d . . .
C2 C 0.5396(3) 0.1501(7) 0.5740(2) 0.0241(12) Uani 1 1 d . . .
C11 C 0.6171(3) -0.0494(6) 0.71714(19) 0.0203(11) Uani 1 1 d . . .
C12 C 0.5926(3) -0.1228(6) 0.7707(2) 0.0256(12) Uani 1 1 d . . .
H12A H 0.5293 -0.1414 0.7798 0.031 Uiso 1 1 calc R . .
C13 C 0.6615(3) -0.1693(7) 0.8113(2) 0.0266(12) Uani 1 1 d . . .
H13A H 0.6456 -0.2213 0.8476 0.032 Uiso 1 1 calc R . .
C14 C 0.7542(3) -0.1367(6) 0.7968(2) 0.0258(12) Uani 1 1 d . . .
H14A H 0.8019 -0.1649 0.8236 0.031 Uiso 1 1 calc R . .
C15 C 0.7765(3) -0.0626(6) 0.74256(19) 0.0223(11) Uani 1 1 d . . .
H15A H 0.8395 -0.0418 0.7332 0.027 Uiso 1 1 calc R . .
C21 C 0.6083(3) 0.2185(7) 0.52920(19) 0.0228(11) Uani 1 1 d . . .
C22 C 0.5776(3) 0.2943(7) 0.4772(2) 0.0281(12) Uani 1 1 d . . .
H22A H 0.5134 0.2994 0.4687 0.034 Uiso 1 1 calc R . .
C23 C 0.6427(3) 0.3635(7) 0.4372(2) 0.0297(13) Uani 1 1 d . . .
H23A H 0.6231 0.4148 0.4015 0.036 Uiso 1 1 calc R . .
C24 C 0.7370(3) 0.3541(6) 0.4517(2) 0.0266(12) Uani 1 1 d . . .
H24A H 0.7821 0.4018 0.4262 0.032 Uiso 1 1 calc R . .
C25 C 0.7649(3) 0.2734(7) 0.50460(19) 0.0221(11) Uani 1 1 d . . .
H25A H 0.8289 0.2652 0.5135 0.027 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
_geom_angle_publ_flag
N3 Pt1 N2 82.24(14) . . ?
N3 Pt1 N1 82.61(14) . . ?
N2 Pt1 N1 164.76(15) . . ?
N3 Pt1 Cl1 178.25(11) . . ?
N2 Pt1 Cl1 98.36(11) . . ?
N1 Pt1 Cl1 96.84(11) . . ?
C15 N1 C11 119.1(4) . . ?
C15 N1 Pt1 128.7(3) . . ?
C11 N1 Pt1 112.2(3) . . ?
C25 N2 C21 118.9(4) . . ?
C25 N2 Pt1 128.8(3) . . ?
C21 N2 Pt1 112.3(3) . . ?
C2 N3 C1 125.1(4) . . ?
C2 N3 Pt1 117.6(3) . . ?
C1 N3 Pt1 117.3(3) . . ?
O1 C1 N3 128.0(4) . . ?
O1 C1 C11 121.7(4) . . ?
N3 C1 C11 110.2(4) . . ?
O2 C2 N3 127.7(4) . . ?
O2 C2 C21 122.1(4) . . ?
N3 C2 C21 110.2(4) . . ?
C12 C11 N1 120.8(4) . . ?
C12 C11 C1 121.6(4) . . ?
N1 C11 C1 117.5(4) . . ?
C11 C12 C13 120.2(5) . . ?
C14 C13 C12 118.2(4) . . ?
C15 C14 C13 120.0(4) . . ?
N1 C15 C14 121.6(4) . . ?
N2 C21 C22 121.6(4) . . ?
N2 C21 C2 117.6(4) . . ?
C22 C21 C2 120.7(4) . . ?
C21 C22 C23 119.8(5) . . ?
C24 C23 C22 118.1(4) . . ?
C23 C24 C25 120.1(5) . . ?
N2 C25 C24 121.5(4) . . ?
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 N3 1.954(3) . ?
Pt1 N2 2.009(4) . ?
Pt1 N1 2.010(4) . ?
Pt1 Cl1 2.3249(10) . ?
O1 C1 1.214(5) . ?
O2 C2 1.216(5) . ?
N1 C15 1.337(5) . ?
N1 C11 1.368(5) . ?
N2 C25 1.329(6) . ?
N2 C21 1.367(5) . ?
N3 C2 1.385(6) . ?
N3 C1 1.391(6) . ?
C1 C11 1.502(6) . ?
C2 C21 1.492(6) . ?
C11 C12 1.368(6) . ?
C12 C13 1.382(6) . ?
C13 C14 1.376(6) . ?
C14 C15 1.375(6) . ?
C21 C22 1.370(6) . ?
C22 C23 1.387(7) . ?
C23 C24 1.379(6) . ?
C24 C25 1.390(6) . ?
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
N3 Pt1 N1 C15 -177.4(4) . . . . ?
N2 Pt1 N1 C15 -171.3(5) . . . . ?
Cl1 Pt1 N1 C15 4.2(4) . . . . ?
N3 Pt1 N1 C11 1.4(3) . . . . ?
N2 Pt1 N1 C11 7.5(8) . . . . ?
Cl1 Pt1 N1 C11 -176.9(3) . . . . ?
N3 Pt1 N2 C25 178.0(4) . . . . ?
N1 Pt1 N2 C25 171.8(5) . . . . ?
Cl1 Pt1 N2 C25 -3.7(4) . . . . ?
N3 Pt1 N2 C21 -1.0(3) . . . . ?
N1 Pt1 N2 C21 -7.1(8) . . . . ?
Cl1 Pt1 N2 C21 177.4(3) . . . . ?
N2 Pt1 N3 C2 0.3(3) . . . . ?
N1 Pt1 N3 C2 178.7(4) . . . . ?
Cl1 Pt1 N3 C2 -110(3) . . . . ?
N2 Pt1 N3 C1 177.6(3) . . . . ?
N1 Pt1 N3 C1 -4.0(3) . . . . ?
Cl1 Pt1 N3 C1 67(3) . . . . ?
C2 N3 C1 O1 0.3(8) . . . . ?
Pt1 N3 C1 O1 -176.7(4) . . . . ?
C2 N3 C1 C11 -177.5(4) . . . . ?
Pt1 N3 C1 C11 5.5(5) . . . . ?
C1 N3 C2 O2 3.4(8) . . . . ?
Pt1 N3 C2 O2 -179.6(4) . . . . ?
C1 N3 C2 C21 -176.7(4) . . . . ?
Pt1 N3 C2 C21 0.3(5) . . . . ?
C15 N1 C11 C12 -0.3(7) . . . . ?
Pt1 N1 C11 C12 -179.3(4) . . . . ?
C15 N1 C11 C1 -179.8(4) . . . . ?
Pt1 N1 C11 C1 1.2(5) . . . . ?
O1 C1 C11 C12 -1.8(7) . . . . ?
N3 C1 C11 C12 176.2(4) . . . . ?
O1 C1 C11 N1 177.7(4) . . . . ?
N3 C1 C11 N1 -4.3(6) . . . . ?
N1 C11 C12 C13 -0.5(7) . . . . ?
C1 C11 C12 C13 179.0(4) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C11 N1 C15 C14 0.4(7) . . . . ?
Pt1 N1 C15 C14 179.1(3) . . . . ?
C13 C14 C15 N1 0.3(7) . . . . ?
C25 N2 C21 C22 0.4(7) . . . . ?
Pt1 N2 C21 C22 179.4(4) . . . . ?
C25 N2 C21 C2 -177.6(4) . . . . ?
Pt1 N2 C21 C2 1.4(5) . . . . ?
O2 C2 C21 N2 178.8(5) . . . . ?
N3 C2 C21 N2 -1.2(6) . . . . ?
O2 C2 C21 C22 0.7(8) . . . . ?
N3 C2 C21 C22 -179.2(5) . . . . ?
N2 C21 C22 C23 -0.5(8) . . . . ?
C2 C21 C22 C23 177.4(5) . . . . ?
C21 C22 C23 C24 -0.4(8) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C21 N2 C25 C24 0.6(7) . . . . ?
Pt1 N2 C25 C24 -178.2(3) . . . . ?
C23 C24 C25 N2 -1.6(7) . . . . ?
