#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:39:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179071 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/33/4303363.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_4303363
loop_
_publ_author_name
'Jian Hu'
'Huan Xu'
'Minh-Hai Nguyen'
'John H. K. Yip'
_publ_section_title
;
Photooxidation of a Platinum-Anthracene Pincer Complex: Formation and
Structures of PtII-Anthrone and -Ketal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9684
_journal_page_last               9692
_journal_paper_doi               10.1021/ic900479w
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C40 H30 Cl N O2 P2 Pt'
_chemical_formula_weight         849.13
_chemical_name_common            A
_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                   18.7678(6)
_cell_length_b                   16.9665(6)
_cell_length_c                   21.6485(8)
_cell_measurement_reflns_used    7274
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.17
_cell_volume                     6893.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            86389
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    4.278
_exptl_absorpt_correction_T_max  0.6278
_exptl_absorpt_correction_T_min  0.2795
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.621
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0404
_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)+(0.0266P)²+33.0387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                6785
_reflns_number_total             7920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900479w_si_002_2.cif
_cod_data_source_block           3059a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303363
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 0.116775(9) 0.680212(11) 0.097786(9) 0.02122(7) Uani 1 1 d . . .
Cl1 Cl 0.20271(7) 0.78360(8) 0.08594(7) 0.0382(3) Uani 1 1 d . . .
P1 P 0.19712(7) 0.58197(7) 0.11142(6) 0.0219(3) Uani 1 1 d . . .
P2 P 0.02107(7) 0.75530(7) 0.07331(6) 0.0218(3) Uani 1 1 d . . .
O1 O -0.1014(2) 0.4115(3) 0.1009(3) 0.0560(14) Uani 1 1 d . . .
O2 O 0.0223(2) 0.6009(2) 0.18312(18) 0.0335(9) Uani 1 1 d . . .
H2 H 0.0494 0.6324 0.2008 0.050 Uiso 1 1 calc R . .
C1 C 0.0417(3) 0.5958(3) 0.1167(2) 0.0208(10) Uani 1 1 d . . .
C2 C 0.0685(3) 0.5114(3) 0.1107(2) 0.0226(10) Uani 1 1 d . . .
C3 C 0.1412(3) 0.4951(3) 0.1180(2) 0.0251(10) Uani 1 1 d . . .
C4 C 0.1643(3) 0.4175(3) 0.1250(3) 0.0294(12) Uani 1 1 d . . .
H4 H 0.2130 0.4071 0.1309 0.035 Uiso 1 1 calc R . .
C5 C 0.1161(3) 0.3555(3) 0.1232(3) 0.0361(13) Uani 1 1 d . . .
H5 H 0.1318 0.3035 0.1291 0.043 Uiso 1 1 calc R . .
C6 C 0.0443(3) 0.3711(3) 0.1128(3) 0.0329(13) Uani 1 1 d . . .
H6 H 0.0118 0.3292 0.1096 0.039 Uiso 1 1 calc R . .
C7 C 0.0205(3) 0.4486(3) 0.1070(2) 0.0273(11) Uani 1 1 d . . .
C8 C -0.0569(3) 0.4637(3) 0.0955(3) 0.0333(12) Uani 1 1 d . . .
C9 C -0.0765(3) 0.5451(3) 0.0759(3) 0.0273(11) Uani 1 1 d . . .
C10 C -0.1437(3) 0.5591(3) 0.0516(3) 0.0331(12) Uani 1 1 d . . .
H10 H -0.1759 0.5170 0.0475 0.040 Uiso 1 1 calc R . .
C11 C -0.1643(3) 0.6342(4) 0.0331(3) 0.0357(13) Uani 1 1 d . . .
H11 H -0.2101 0.6430 0.0170 0.043 Uiso 1 1 calc R . .
C12 C -0.1161(3) 0.6963(3) 0.0389(3) 0.0309(12) Uani 1 1 d . . .
H12 H -0.1289 0.7472 0.0259 0.037 Uiso 1 1 calc R . .
C13 C -0.0489(3) 0.6825(3) 0.0640(2) 0.0242(10) Uani 1 1 d . . .
C14 C -0.0285(3) 0.6073(3) 0.0828(2) 0.0231(10) Uani 1 1 d . . .
C1A C 0.2549(3) 0.5644(3) 0.0448(2) 0.0257(11) Uani 1 1 d . . .
C2A C 0.2502(3) 0.6140(3) -0.0060(3) 0.0311(12) Uani 1 1 d . . .
H2A H 0.2204 0.6585 -0.0048 0.037 Uiso 1 1 calc R . .
C3A C 0.2901(3) 0.5976(4) -0.0589(3) 0.0363(13) Uani 1 1 d . . .
H3A H 0.2871 0.6312 -0.0933 0.044 Uiso 1 1 calc R . .
C4A C 0.3337(3) 0.5327(4) -0.0611(3) 0.0387(14) Uani 1 1 d . . .
H4A H 0.3598 0.5216 -0.0971 0.046 Uiso 1 1 calc R . .
C5A C 0.3391(3) 0.4838(3) -0.0104(3) 0.0375(14) Uani 1 1 d . . .
H5A H 0.3691 0.4395 -0.0117 0.045 Uiso 1 1 calc R . .
C6A C 0.3002(3) 0.5000(3) 0.0423(3) 0.0327(12) Uani 1 1 d . . .
H6A H 0.3046 0.4669 0.0769 0.039 Uiso 1 1 calc R . .
C1B C 0.2563(3) 0.5852(3) 0.1777(2) 0.0283(11) Uani 1 1 d . . .
C2B C 0.3212(3) 0.6244(4) 0.1730(3) 0.0375(13) Uani 1 1 d . . .
H2B H 0.3359 0.6442 0.1345 0.045 Uiso 1 1 calc R . .
C3B C 0.3641(4) 0.6344(4) 0.2238(4) 0.0489(17) Uani 1 1 d . . .
H3B H 0.4082 0.6603 0.2200 0.059 Uiso 1 1 calc R . .
C4B C 0.3422(4) 0.6063(5) 0.2801(4) 0.060(2) Uani 1 1 d . . .
H4B H 0.3709 0.6142 0.3152 0.072 Uiso 1 1 calc R . .
C5B C 0.2786(5) 0.5668(6) 0.2857(4) 0.075(3) Uani 1 1 d . . .
H5B H 0.2644 0.5467 0.3242 0.089 Uiso 1 1 calc R . .
C6B C 0.2353(4) 0.5567(5) 0.2342(3) 0.056(2) Uani 1 1 d . . .
H6B H 0.1915 0.5302 0.2381 0.067 Uiso 1 1 calc R . .
C1C C 0.0268(3) 0.8076(3) 0.0001(2) 0.0252(10) Uani 1 1 d . . .
C2C C -0.0168(3) 0.8703(4) -0.0144(3) 0.0383(14) Uani 1 1 d . . .
H2C H -0.0495 0.8895 0.0148 0.046 Uiso 1 1 calc R . .
C3C C -0.0124(4) 0.9050(4) -0.0723(3) 0.0476(17) Uani 1 1 d . . .
H3C H -0.0426 0.9473 -0.0823 0.057 Uiso 1 1 calc R . .
C4C C 0.0356(4) 0.8780(4) -0.1148(3) 0.0462(16) Uani 1 1 d . . .
H4C H 0.0379 0.9014 -0.1541 0.055 Uiso 1 1 calc R . .
C5C C 0.0803(4) 0.8169(4) -0.1002(3) 0.0440(15) Uani 1 1 d . . .
H5C H 0.1139 0.7991 -0.1292 0.053 Uiso 1 1 calc R . .
C6C C 0.0762(3) 0.7811(3) -0.0425(3) 0.0347(13) Uani 1 1 d . . .
H6C H 0.1068 0.7391 -0.0326 0.042 Uiso 1 1 calc R . .
C1D C -0.0090(3) 0.8271(3) 0.1298(2) 0.0259(11) Uani 1 1 d . . .
C2D C -0.0707(3) 0.8161(4) 0.1640(3) 0.0393(14) Uani 1 1 d . . .
H2D H -0.1008 0.7731 0.1558 0.047 Uiso 1 1 calc R . .
C3D C -0.0877(4) 0.8697(5) 0.2108(3) 0.0553(19) Uani 1 1 d . . .
H3D H -0.1300 0.8632 0.2335 0.066 Uiso 1 1 calc R . .
C4D C -0.0433(4) 0.9316(4) 0.2238(3) 0.0501(18) Uani 1 1 d . . .
H4D H -0.0551 0.9671 0.2556 0.060 Uiso 1 1 calc R . .
C5D C 0.0181(4) 0.9420(4) 0.1906(3) 0.0481(17) Uani 1 1 d . . .
H5D H 0.0484 0.9847 0.1994 0.058 Uiso 1 1 calc R . .
C6D C 0.0359(4) 0.8885(3) 0.1433(3) 0.0396(14) Uani 1 1 d . . .
H6D H 0.0784 0.8950 0.1209 0.048 Uiso 1 1 calc R . .
N1S N 0.0882(7) 0.7263(7) 0.2474(4) 0.129(5) Uani 1 1 d . . .
C1S C 0.1844(8) 0.8388(9) 0.2603(7) 0.155(7) Uani 1 1 d . . .
H1S1 H 0.1996 0.8567 0.2198 0.232 Uiso 1 1 calc R . .
H1S2 H 0.2251 0.8187 0.2829 0.232 Uiso 1 1 calc R . .
H1S3 H 0.1636 0.8825 0.2828 0.232 Uiso 1 1 calc R . .
C2S C 0.1307(8) 0.7755(7) 0.2532(4) 0.101(4) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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'
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
C1 Pt1 P2 83.94(14) . . ?
C1 Pt1 P1 85.27(14) . . ?
P2 Pt1 P1 166.29(5) . . ?
C1 Pt1 Cl1 174.32(14) . . ?
P2 Pt1 Cl1 95.56(5) . . ?
P1 Pt1 Cl1 96.00(5) . . ?
C1B P1 C3 108.4(2) . . ?
C1B P1 C1A 105.4(2) . . ?
C3 P1 C1A 105.8(2) . . ?
C1B P1 Pt1 119.19(18) . . ?
C3 P1 Pt1 102.87(17) . . ?
C1A P1 Pt1 114.32(17) . . ?
C13 P2 C1D 107.8(2) . . ?
C13 P2 C1C 106.2(2) . . ?
C1D P2 C1C 106.1(2) . . ?
C13 P2 Pt1 102.53(17) . . ?
C1D P2 Pt1 117.80(18) . . ?
C1C P2 Pt1 115.53(18) . . ?
O2 C1 C14 104.3(4) . . ?
O2 C1 C2 102.6(4) . . ?
C14 C1 C2 111.5(4) . . ?
O2 C1 Pt1 108.6(3) . . ?
C14 C1 Pt1 114.2(3) . . ?
C2 C1 Pt1 114.4(3) . . ?
C7 C2 C3 118.9(5) . . ?
C7 C2 C1 120.5(4) . . ?
C3 C2 C1 119.9(4) . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 P1 126.5(4) . . ?
C2 C3 P1 113.2(4) . . ?
C5 C4 C3 120.6(5) . . ?
C4 C5 C6 119.5(5) . . ?
C5 C6 C7 120.3(5) . . ?
C6 C7 C2 120.4(5) . . ?
C6 C7 C8 119.2(5) . . ?
C2 C7 C8 120.3(5) . . ?
O1 C8 C9 122.0(5) . . ?
O1 C8 C7 121.5(5) . . ?
C9 C8 C7 116.5(5) . . ?
C10 C9 C14 119.9(5) . . ?
C10 C9 C8 119.4(5) . . ?
C14 C9 C8 120.8(5) . . ?
C9 C10 C11 121.3(5) . . ?
C10 C11 C12 119.1(5) . . ?
C13 C12 C11 119.7(5) . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 P2 113.1(4) . . ?
C12 C13 P2 125.7(4) . . ?
C13 C14 C9 119.0(5) . . ?
C13 C14 C1 119.8(4) . . ?
C9 C14 C1 120.9(4) . . ?
C6A C1A C2A 119.1(5) . . ?
C6A C1A P1 121.6(4) . . ?
C2A C1A P1 119.2(4) . . ?
C1A C2A C3A 119.6(5) . . ?
C4A C3A C2A 120.6(6) . . ?
C3A C4A C5A 119.9(6) . . ?
C4A C5A C6A 119.9(5) . . ?
C5A C6A C1A 120.9(5) . . ?
C6B C1B C2B 119.0(5) . . ?
C6B C1B P1 121.2(5) . . ?
C2B C1B P1 119.5(4) . . ?
C3B C2B C1B 120.9(6) . . ?
C4B C3B C2B 119.5(6) . . ?
C3B C4B C5B 120.5(7) . . ?
C4B C5B C6B 119.8(7) . . ?
C1B C6B C5B 120.2(7) . . ?
C2C C1C C6C 119.7(5) . . ?
C2C C1C P2 122.7(4) . . ?
C6C C1C P2 117.6(4) . . ?
C1C C2C C3C 119.9(6) . . ?
C4C C3C C2C 120.4(6) . . ?
C3C C4C C5C 120.1(6) . . ?
C4C C5C C6C 120.2(6) . . ?
C1C C6C C5C 119.7(6) . . ?
C6D C1D C2D 120.0(5) . . ?
C6D C1D P2 117.5(4) . . ?
C2D C1D P2 121.9(4) . . ?
C1D C2D C3D 119.4(6) . . ?
C4D C3D C2D 120.5(7) . . ?
C5D C4D C3D 120.2(6) . . ?
C4D C5D C6D 119.8(6) . . ?
C1D C6D C5D 120.0(6) . . ?
N1S C2S C1S 179.3(16) . . ?
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 C1 2.051(5) . ?
Pt1 P2 2.2650(13) . ?
Pt1 P1 2.2670(13) . ?
Pt1 Cl1 2.3967(13) . ?
P1 C1B 1.814(5) . ?
P1 C3 1.816(5) . ?
P1 C1A 1.829(5) . ?
P2 C13 1.815(5) . ?
P2 C1D 1.816(5) . ?
P2 C1C 1.818(5) . ?
O1 C8 1.223(7) . ?
O2 C1 1.487(6) . ?
C1 C14 1.521(7) . ?
C1 C2 1.523(7) . ?
C2 C7 1.398(7) . ?
C2 C3 1.401(7) . ?
C3 C4 1.393(7) . ?
C4 C5 1.388(8) . ?
C5 C6 1.391(8) . ?
C6 C7 1.395(7) . ?
C7 C8 1.495(8) . ?
C8 C9 1.491(8) . ?
C9 C10 1.388(8) . ?
C9 C14 1.394(7) . ?
C10 C11 1.389(8) . ?
C11 C12 1.394(8) . ?
C12 C13 1.393(7) . ?
C13 C14 1.392(7) . ?
C1A C6A 1.385(7) . ?
C1A C2A 1.388(7) . ?
C2A C3A 1.396(8) . ?
C3A C4A 1.372(9) . ?
C4A C5A 1.380(9) . ?
C5A C6A 1.381(8) . ?
C1B C6B 1.374(9) . ?
C1B C2B 1.391(8) . ?
C2B C3B 1.375(9) . ?
C3B C4B 1.372(11) . ?
C4B C5B 1.375(11) . ?
C5B C6B 1.390(10) . ?
C1C C2C 1.380(7) . ?
C1C C6C 1.383(8) . ?
C2C C3C 1.386(9) . ?
C3C C4C 1.366(10) . ?
C4C C5C 1.372(10) . ?
C5C C6C 1.391(8) . ?
C1D C6D 1.371(8) . ?
C1D C2D 1.388(8) . ?
C2D C3D 1.397(9) . ?
C3D C4D 1.370(11) . ?
C4D C5D 1.370(10) . ?
C5D C6D 1.409(9) . ?
N1S C2S 1.162(14) . ?
C1S C2S 1.480(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 N1S 0.83 2.02 2.826(11) 163.0 .
