#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:05:04 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178489 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060097.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_4060097
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049191v
_journal_year                    2005
_chemical_formula_sum            'C19 H22 Cl2 N4 O3 Pt2'
_chemical_formula_weight         815.49
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.193(3)
_cell_length_b                   12.847(2)
_cell_length_c                   14.335(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2403.8(9)
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       ?
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18287
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    11.875
_exptl_absorpt_correction_T_max  0.2157
_exptl_absorpt_correction_T_min  0.1118
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0250
_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)+(0.0297P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                3429
_reflns_number_total             4638
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4060097
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
C1 C 0.5614(4) 0.4026(5) 0.1585(4) 0.0413(13) Uani 1 1 d . . .
C2 C 0.6320(6) 0.3861(10) 0.2501(6) 0.075(3) Uani 1 1 d . . .
H1 H 0.698(5) 0.414(5) 0.247(4) 0.046(16) Uiso 1 1 d . . .
H2 H 0.605(10) 0.431(11) 0.303(10) 0.18(6) Uiso 1 1 d . . .
H3 H 0.642(10) 0.343(10) 0.282(9) 0.14(5) Uiso 1 1 d . . .
C3 C 0.2612(6) 0.1453(6) 0.1231(5) 0.0542(17) Uani 1 1 d . . .
H4 H 0.318(5) 0.104(6) 0.126(5) 0.06(2) Uiso 1 1 d . . .
C4 C 0.1611(7) 0.1126(8) 0.1139(5) 0.067(2) Uani 1 1 d . . .
H5 H 0.157(7) 0.040(8) 0.115(7) 0.12(4) Uiso 1 1 d . . .
C5 C 0.0846(7) 0.1849(8) 0.1052(6) 0.069(3) Uani 1 1 d . . .
H6 H 0.024(7) 0.159(7) 0.098(6) 0.10(3) Uiso 1 1 d . . .
C6 C 0.1082(6) 0.2898(7) 0.1066(5) 0.0558(18) Uani 1 1 d . . .
H7 H 0.062(6) 0.338(6) 0.098(5) 0.07(2) Uiso 1 1 d . . .
C7 C 0.2098(5) 0.3169(5) 0.1168(4) 0.0403(14) Uani 1 1 d . . .
C8 C 0.3431(4) 0.4422(5) 0.1259(4) 0.0369(13) Uani 1 1 d . . .
C9 C 0.3707(5) 0.5539(5) 0.1205(5) 0.0488(15) Uani 1 1 d . . .
H9 H 0.322(6) 0.600(6) 0.114(5) 0.06(2) Uiso 1 1 d . . .
H11 H 0.410(5) 0.557(5) 0.062(5) 0.07(2) Uiso 1 1 d . . .
H10 H 0.417(5) 0.581(6) 0.184(5) 0.07(2) Uiso 1 1 d . . .
C10 C 0.9400(4) 0.3706(5) -0.1537(4) 0.0399(13) Uani 1 1 d . . .
C11 C 0.8672(7) 0.3579(11) -0.2449(6) 0.078(3) Uani 1 1 d . . .
H12 H 0.806(4) 0.397(4) -0.247(4) 0.038(15) Uiso 1 1 d . . .
H13 H 0.900(8) 0.400(9) -0.296(8) 0.14(4) Uiso 1 1 d . . .
H14 H 0.873(7) 0.308(6) -0.266(6) 0.06(3) Uiso 1 1 d . . .
C12 C 1.2901(5) 0.2801(5) -0.1157(4) 0.0406(14) Uani 1 1 d . . .
C13 C 1.3912(6) 0.2502(8) -0.1044(5) 0.0579(19) Uani 1 1 d . . .
H21 H 1.430(5) 0.287(5) -0.097(5) 0.04(2) Uiso 1 1 d . . .
C14 C 1.4137(7) 0.1441(7) -0.0995(5) 0.069(2) Uani 1 1 d . . .
H20 H 1.488(6) 0.126(6) -0.082(5) 0.07(2) Uiso 1 1 d . . .
C15 C 1.3352(7) 0.0745(7) -0.1072(6) 0.072(2) Uani 1 1 d . . .
H19 H 1.350(6) 0.007(7) -0.108(6) 0.09(3) Uiso 1 1 d . . .
C16 C 1.2363(6) 0.1086(6) -0.1185(5) 0.0568(17) Uani 1 1 d . . .
H18 H 1.176(7) 0.058(8) -0.125(6) 0.12(4) Uiso 1 1 d . . .
C17 C 1.1581(4) 0.4084(4) -0.1278(4) 0.0366(12) Uani 1 1 d . . .
C18 C 1.1337(5) 0.5196(5) -0.1242(5) 0.0433(14) Uani 1 1 d . . .
H17 H 1.184(5) 0.555(5) -0.118(4) 0.041(17) Uiso 1 1 d . . .
H15 H 1.097(6) 0.547(6) -0.185(5) 0.08(2) Uiso 1 1 d . . .
H16 H 1.092(4) 0.528(4) -0.072(4) 0.034(14) Uiso 1 1 d . . .
C19 C 0.7594(9) 0.1994(8) 0.0027(7) 0.092(3) Uani 1 1 d . . .
O1 O 0.5875(3) 0.4649(4) 0.1016(3) 0.0532(11) Uani 1 1 d . . .
O2 O 0.9162(3) 0.4316(4) -0.0954(3) 0.0513(11) Uani 1 1 d . . .
O3 O 0.8284(9) 0.1229(9) 0.0168(7) 0.111(5) Uani 0.647(16) 1 d P . .
O3A O 0.655(2) 0.184(2) -0.0211(18) 0.165(14) Uani 0.353(16) 1 d P . .
N1 N 0.2852(4) 0.2485(4) 0.1245(3) 0.0412(11) Uani 1 1 d . . .
N2 N 0.2436(4) 0.4198(4) 0.1168(3) 0.0405(12) Uani 1 1 d . . .
H8 H 0.202(4) 0.460(4) 0.104(3) 0.018(13) Uiso 1 1 d . . .
N3 N 1.2133(4) 0.2121(4) -0.1237(3) 0.0416(12) Uani 1 1 d . . .
N4 N 1.2580(4) 0.3847(4) -0.1186(3) 0.0379(11) Uani 1 1 d . . .
H22 H 1.298(4) 0.429(4) -0.112(3) 0.021(14) Uiso 1 1 d . . .
Cl1 Cl 0.52317(14) 0.16197(14) 0.14836(13) 0.0616(4) Uani 1 1 d . . .
Cl2 Cl 0.97488(13) 0.12999(14) -0.14426(13) 0.0609(4) Uani 1 1 d . . .
Pt1 Pt 0.432460(16) 0.321173(16) 0.140182(16) 0.03383(7) Uani 1 1 d . . .
Pt2 Pt 1.068157(17) 0.287975(16) -0.138311(16) 0.03311(7) Uani 1 1 d . . .
