#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:05:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178489 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060098.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_4060098
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049191v
_journal_year                    2005
_chemical_formula_sum            'C10 H13 Cl N2 O Pt'
_chemical_formula_weight         407.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.92(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4867(17)
_cell_length_b                   9.200(2)
_cell_length_c                   13.979(3)
_cell_measurement_reflns_used    5220
_cell_measurement_temperature    220(2)
_cell_volume                     1173.3(4)
_diffrn_ambient_temperature      220(2)
_diffrn_measurement_device_type  STOE-IPDS
_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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6028
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    12.162
_exptl_absorpt_correction_T_max  0.4744
_exptl_absorpt_correction_T_min  0.3532
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0304
_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)+(0.0405P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                1526
_reflns_number_total             2058
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060098
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
C1 C 0.6649(11) 0.0416(9) 0.8355(6) 0.032(2) Uani 1 1 d . . .
C2 C 0.6822(11) 0.0972(11) 0.7358(6) 0.041(2) Uani 1 1 d . . .
H2A H 0.7599 0.0451 0.7192 0.061 Uiso 1 1 calc R . .
H2B H 0.7052 0.1991 0.7412 0.061 Uiso 1 1 calc R . .
H2C H 0.5923 0.0824 0.6848 0.061 Uiso 1 1 calc R . .
C3 C 0.2735(11) 0.3362(11) 0.9372(7) 0.036(2) Uani 1 1 d . . .
H3 H 0.3460 0.4072 0.9484 0.043 Uiso 1 1 calc R . .
C4 C 0.1364(13) 0.3740(12) 0.9457(7) 0.047(2) Uani 1 1 d . . .
H4 H 0.1199 0.4674 0.9657 0.057 Uiso 1 1 calc R . .
C5 C 0.0247(11) 0.2745(12) 0.9248(7) 0.041(2) Uani 1 1 d . . .
H5 H -0.0698 0.3001 0.9256 0.049 Uiso 1 1 calc R . .
C6 C 0.0595(11) 0.1295(12) 0.9015(6) 0.037(2) Uani 1 1 d . . .
H6 H -0.0118 0.0572 0.8895 0.045 Uiso 1 1 calc R . .
C7 C 0.2012(10) 0.0980(9) 0.8972(5) 0.0269(19) Uani 1 1 d . . .
C8 C 0.1439(11) -0.1642(11) 0.8642(7) 0.042(2) Uani 1 1 d . . .
H5A H 0.1848 -0.2496 0.8427 0.062 Uiso 1 1 calc R . .
H5B H 0.0530 -0.1403 0.8164 0.062 Uiso 1 1 calc R . .
H5C H 0.1266 -0.1823 0.9276 0.062 Uiso 1 1 calc R . .
C9 C 0.3811(11) -0.0533(9) 0.8633(6) 0.030(2) Uani 1 1 d . . .
C10 C 0.4307(12) -0.2042(10) 0.8431(7) 0.038(2) Uani 1 1 d . . .
H4A H 0.4227 -0.2690 0.8951 0.057 Uiso 1 1 calc R . .
H4B H 0.5309 -0.2004 0.8407 0.057 Uiso 1 1 calc R . .
H4C H 0.3700 -0.2387 0.7805 0.057 Uiso 1 1 calc R . .
O O 0.7536(9) -0.0448(9) 0.8829(6) 0.0516(19) Uani 1 1 d . . .
N1 N 0.3065(9) 0.2007(8) 0.9135(5) 0.0306(16) Uani 1 1 d . . .
N2 N 0.2480(8) -0.0413(8) 0.8730(5) 0.0267(15) Uani 1 1 d . . .
Cl Cl 0.6214(3) 0.3503(2) 0.90979(18) 0.0394(5) Uani 1 1 d . . .
Pt Pt 0.49758(3) 0.12418(4) 0.87898(2) 0.02517(15) Uani 1 1 d . . .
