#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:52:20 +0100 (lun 21 de mar de 2016) $
#$Revision: 178727 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/38/4083804.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_4083804
loop_
_publ_author_name
'Zhang, Fenbao'
'Prokopchuk, Ernest M.'
'Broczkowski, Michael E.'
'Jennings, Michael C.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Hydridodimethylplatinum(IV) Complexes with Bis(pyridine) Ligands: 
 Effect of Chelate Ring Size on Reactivity
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1583
_journal_paper_doi               10.1021/om050982m
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C12 H11 Cl N2 O Pt'
_chemical_formula_weight         429.77
_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                 96.298(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.0239(3)
_cell_length_b                   19.5685(14)
_cell_length_c                   15.3161(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1198.74(15)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.103
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9777
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    11.911
_exptl_absorpt_correction_T_max  0.7550
_exptl_absorpt_correction_T_min  0.0660
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.827
_refine_diff_density_min         -4.257
_refine_diff_density_rms         0.458
_refine_ls_extinction_coef       0.0076(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0988
_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)+(0.1017P)²+144.4571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2624
_refine_ls_wR_factor_ref         0.2705
_reflns_number_gt                1663
_reflns_number_total             2117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050982msi20051115_114331.cif
_cod_data_source_block           complex_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4083804
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.2107(3) 0.64211(6) 0.69411(7) 0.0383(6) Uani 1 1 d D . .
N1 N 0.325(7) 0.5405(10) 0.6974(14) 0.038(6) Uani 1 1 d . A .
C2 C 0.451(9) 0.5073(15) 0.633(2) 0.046(8) Uani 1 1 d . . .
H2A H 0.5253 0.5330 0.5862 0.056 Uiso 1 1 calc R A .
C3 C 0.477(10) 0.436(2) 0.631(3) 0.073(12) Uani 1 1 d . A .
H3A H 0.5647 0.4139 0.5829 0.087 Uiso 1 1 calc R . .
C4 C 0.380(12) 0.4008(18) 0.695(3) 0.070(12) Uani 1 1 d . . .
H4A H 0.4117 0.3526 0.6964 0.084 Uiso 1 1 calc R A .
C5 C 0.230(9) 0.4323(19) 0.763(3) 0.060(9) Uani 1 1 d . A .
H5A H 0.1399 0.4059 0.8074 0.072 Uiso 1 1 calc R . .
C6 C 0.218(8) 0.4994(16) 0.7643(18) 0.042(7) Uani 1 1 d . . .
C7 C 0.089(8) 0.5348(14) 0.8426(19) 0.042(7) Uani 1 1 d . A .
O8 O -0.109(6) 0.5068(13) 0.8803(17) 0.061(7) Uani 1 1 d . . .
C9 C 0.259(8) 0.6006(13) 0.8810(16) 0.035(6) Uani 1 1 d . . .
C10 C 0.311(9) 0.6053(18) 0.970(2) 0.049(8) Uani 1 1 d . A .
H10A H 0.2343 0.5707 1.0069 0.059 Uiso 1 1 calc R . .
C11 C 0.481(10) 0.662(2) 1.006(2) 0.062(10) Uani 1 1 d . . .
H11A H 0.5179 0.6675 1.0683 0.074 Uiso 1 1 calc R A .
C12 C 0.595(10) 0.7103(19) 0.953(2) 0.056(9) Uani 1 1 d . A .
H12A H 0.7153 0.7491 0.9767 0.067 Uiso 1 1 calc R . .
C13 C 0.529(8) 0.7007(16) 0.866(2) 0.050(8) Uani 1 1 d . . .
H13A H 0.6097 0.7341 0.8286 0.060 Uiso 1 1 calc R A .
N14 N 0.355(6) 0.6465(12) 0.8276(16) 0.038(5) Uani 1 1 d . A .
C15 C 0.13(4) 0.7449(18) 0.683(9) 0.045(4) Uani 0.50 1 d PD A 1
H15A H 0.3368 0.7694 0.7006 0.067 Uiso 0.50 1 calc PR A 1
H15B H -0.0414 0.7584 0.7207 0.067 Uiso 0.50 1 calc PR A 1
H15C H 0.0494 0.7560 0.6216 0.067 Uiso 0.50 1 calc PR A 1
Cl6 Cl 0.032(9) 0.635(2) 0.5462(10) 0.048(5) Uani 0.50 1 d PD A 1
Cl5 Cl 0.071(7) 0.7567(8) 0.6913(19) 0.045(4) Uani 0.50 1 d PD A 2
C16 C 0.08(5) 0.640(11) 0.562(2) 0.048(5) Uani 0.50 1 d PD A 2
H16A H 0.0873 0.5931 0.5404 0.072 Uiso 0.50 1 calc PR A 2
H16B H 0.2442 0.6677 0.5327 0.072 Uiso 0.50 1 calc PR A 2
H16C H -0.1411 0.6593 0.5477 0.072 Uiso 0.50 1 calc PR A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt 0.0570(9) 0.0276(7) 0.0310(7) 0.0042(5) 0.0079(5) 0.0004(5)
N1 0.077(17) 0.008(10) 0.026(11) -0.007(8) -0.006(11) -0.012(10)
C2 0.06(2) 0.032(15) 0.043(17) 0.000(13) 0.007(15) 0.009(14)
C3 0.07(3) 0.06(3) 0.08(3) -0.03(2) -0.01(2) 0.01(2)
C4 0.10(3) 0.030(18) 0.07(3) -0.010(18) -0.02(2) -0.031(19)
C5 0.07(2) 0.042(19) 0.07(2) -0.004(18) 0.000(18) -0.008(17)
C6 0.045(17) 0.049(18) 0.029(14) 0.014(13) -0.005(12) 0.011(14)
C7 0.06(2) 0.025(14) 0.036(15) 0.022(12) -0.003(14) -0.008(13)
O8 0.057(15) 0.062(16) 0.066(16) 0.012(13) 0.014(12) -0.022(12)
C9 0.062(19) 0.019(12) 0.022(13) -0.002(10) -0.005(12) 0.003(12)
C10 0.06(2) 0.049(19) 0.034(16) 0.013(14) 0.011(14) 0.009(16)
C11 0.07(2) 0.07(3) 0.039(18) -0.017(18) -0.008(16) 0.02(2)
C12 0.08(2) 0.05(2) 0.030(16) -0.027(15) -0.005(16) 0.003(18)
C13 0.06(2) 0.033(16) 0.055(19) -0.018(14) -0.004(16) -0.012(14)
N14 0.053(15) 0.023(11) 0.042(13) -0.002(10) 0.017(11) -0.005(10)
C15 0.066(13) 0.028(7) 0.042(9) 0.002(8) 0.016(8) 0.018(8)
Cl6 0.057(17) 0.058(12) 0.029(7) 0.002(10) -0.003(9) 0.006(10)
Cl5 0.066(13) 0.028(7) 0.042(9) 0.002(8) 0.016(8) 0.018(8)
C16 0.057(17) 0.058(12) 0.029(7) 0.002(10) -0.003(9) 0.006(10)
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
C16 Pt N1 92(6)
C16 Pt C15 85(7)
N1 Pt C15 175(4)
C16 Pt N14 178(6)
N1 Pt N14 88.7(9)
C15 Pt N14 94(4)
C16 Pt Cl6 5(7)
N1 Pt Cl6 90.5(13)
C15 Pt Cl6 87(4)
N14 Pt Cl6 177.8(12)
C16 Pt Cl5 88(6)
N1 Pt Cl5 178.9(10)
C15 Pt Cl5 6(4)
N14 Pt Cl5 91.1(10)
Cl6 Pt Cl5 89.7(14)
C2 N1 C6 116(2)
C2 N1 Pt 124.1(19)
C6 N1 Pt 119(2)
N1 C2 C3 123(3)
C4 C3 C2 119(4)
C3 C4 C5 121(4)
C6 C5 C4 118(4)
C5 C6 N1 123(3)
C5 C6 C7 119(3)
N1 C6 C7 118(3)
O8 C7 C6 119(3)
O8 C7 C9 120(3)
C6 C7 C9 120(3)
N14 C9 C10 124(3)
N14 C9 C7 119(2)
C10 C9 C7 117(3)
C9 C10 C11 118(3)
C12 C11 C10 120(3)
C13 C12 C11 117(3)
C12 C13 N14 125(3)
C9 N14 C13 116(3)
C9 N14 Pt 121.4(19)
C13 N14 Pt 122(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt C16 2.04(2)
Pt N1 2.04(2)
Pt C15 2.04(2)
Pt N14 2.07(3)
Pt Cl6 2.305(12)
Pt Cl5 2.311(12)
N1 C2 1.33(4)
N1 C6 1.41(4)
C2 C3 1.40(5)
C3 C4 1.30(6)
C4 C5 1.41(6)
C5 C6 1.31(5)
C6 C7 1.52(4)
C7 O8 1.17(4)
C7 C9 1.54(4)
C9 N14 1.30(4)
C9 C10 1.37(4)
C10 C11 1.39(5)
C11 C12 1.35(6)
C12 C13 1.34(4)
C13 N14 1.37(4)
