#------------------------------------------------------------------------------
#$Date: 2018-08-12 07:01:02 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/27/7002764.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_7002764
loop_
_publ_author_name
'Tan, Runyu'
'Song, Datong'
_publ_section_title
;
 Reductive dearomatization of a substituted benzene triggered by a
 strong oxidant
;
_journal_coden_ASTM              DTARAF
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9892
_journal_page_last               9897
_journal_paper_doi               10.1039/b919233f
_journal_year                    2009
_chemical_formula_sum            'C70 H42 F12 N4 O4 Pt2'
_chemical_formula_weight         1621.26
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 127.996(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.542(2)
_cell_length_b                   11.9573(11)
_cell_length_c                   21.3780(17)
_cell_measurement_reflns_used    26365
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.49
_cell_volume                     6555.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26365
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    4.348
_exptl_absorpt_correction_T_max  0.9181
_exptl_absorpt_correction_T_min  0.8119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex 2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0517P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                5084
_reflns_number_total             7108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B919233F.txt
_cod_data_source_block           1b
_cod_original_cell_volume        6555.3(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Pt1 Pt -0.500809(8) 0.729784(18) -0.038300(13) 0.02098(8) Uani 1 1 d . . .
O1 O -0.43144(16) 1.1629(3) -0.1915(3) 0.0377(11) Uani 1 1 d . . .
O2 O -0.26957(16) 1.0373(4) 0.1665(3) 0.0508(11) Uani 1 1 d . A .
N1 N -0.46719(16) 0.7630(4) -0.0970(3) 0.0194(9) Uani 1 1 d . . .
N2 N -0.41985(18) 0.7129(4) 0.0659(3) 0.0256(11) Uani 1 1 d . . .
C1 C -0.4581(2) 0.6688(5) -0.1187(4) 0.0337(15) Uani 1 1 d . . .
H1A H -0.4652 0.6006 -0.1041 0.040 Uiso 1 1 calc R . .
C2 C -0.4389(3) 0.6622(6) -0.1610(4) 0.0435(18) Uani 1 1 d . . .
H2A H -0.4326 0.5915 -0.1740 0.052 Uiso 1 1 calc R . .
C3 C -0.4291(3) 0.7590(5) -0.1840(4) 0.0365(16) Uani 1 1 d . . .
H3A H -0.4168 0.7566 -0.2144 0.044 Uiso 1 1 calc R . .
C4 C -0.4375(2) 0.8611(5) -0.1620(3) 0.0265(13) Uani 1 1 d . . .
C5 C -0.4286(2) 0.9609(5) -0.1864(4) 0.0271(13) Uani 1 1 d . . .
H5A H -0.4166 0.9587 -0.2172 0.033 Uiso 1 1 calc R . .
C6 C -0.4370(2) 1.0595(5) -0.1660(4) 0.0255(13) Uani 1 1 d . . .
C7 C -0.4551(2) 1.0653(5) -0.1204(3) 0.0247(13) Uani 1 1 d . . .
H7A H -0.4606 1.1363 -0.1068 0.030 Uiso 1 1 calc R . .
C8 C -0.46468(18) 0.9702(5) -0.0956(3) 0.0192(11) Uani 1 1 d . . .
C9 C -0.45693(19) 0.8633(5) -0.1176(3) 0.0209(12) Uani 1 1 d . . .
C10 C -0.3860(3) 1.1860(6) -0.1784(4) 0.0367(15) Uani 1 1 d . . .
C11 C -0.4046(2) 0.6067(5) 0.0861(4) 0.0329(15) Uani 1 1 d . . .
H11A H -0.4305 0.5506 0.0664 0.039 Uiso 1 1 calc R . .
C12 C -0.3524(2) 0.5741(6) 0.1347(4) 0.0406(16) Uani 1 1 d . . .
H12A H -0.3432 0.4978 0.1490 0.049 Uiso 1 1 calc R . .
C13 C -0.3152(2) 0.6522(6) 0.1612(4) 0.0353(16) Uani 1 1 d . . .
H13A H -0.2795 0.6310 0.1932 0.042 Uiso 1 1 calc R . .
C14 C -0.3294(2) 0.7662(5) 0.1412(3) 0.0269(13) Uani 1 1 d . . .
C15 C -0.2918(2) 0.8505(6) 0.1644(4) 0.0323(15) Uani 1 1 d . . .
H15A H -0.2558 0.8324 0.1963 0.039 Uiso 1 1 calc R . .
C16 C -0.3077(2) 0.9557(5) 0.1409(4) 0.0316(14) Uani 1 1 d . . .
C17 C -0.36057(19) 0.9867(5) 0.0964(3) 0.0241(12) Uani 1 1 d . . .
H17A H -0.3704 1.0627 0.0819 0.029 Uiso 1 1 calc R . .
C18 C -0.3976(2) 0.9078(5) 0.0741(3) 0.0216(12) Uani 1 1 d . . .
C19 C -0.3829(2) 0.7937(5) 0.0940(3) 0.0212(12) Uani 1 1 d . . .
C20 C -0.2690(3) 1.0895(7) 0.1148(4) 0.0508(11) Uani 1 1 d . . .
C21 C -0.45254(19) 0.9472(4) 0.0330(3) 0.0205(12) Uani 1 1 d . . .
C22 C -0.4700(2) 0.9646(4) 0.0775(3) 0.0201(11) Uani 1 1 d . . .
H22A H -0.4490 0.9398 0.1311 0.024 Uiso 1 1 calc R . .
C23 C -0.48320(19) 0.9835(4) -0.0468(3) 0.0184(11) Uani 1 1 d . . .
C24 C -0.5708(2) 0.7189(5) -0.1446(3) 0.0277(13) Uani 1 1 d . . .
C25 C -0.6065(2) 0.8053(5) -0.1840(4) 0.0307(14) Uani 1 1 d . . .
H25A H -0.5981 0.8762 -0.1588 0.037 Uiso 1 1 calc R . .
C26 C -0.6545(2) 0.7925(6) -0.2594(4) 0.0377(16) Uani 1 1 d . . .
H26A H -0.6779 0.8541 -0.2839 0.045 Uiso 1 1 calc R . .
C27 C -0.6683(2) 0.6909(6) -0.2986(4) 0.0416(17) Uani 1 1 d . . .
H27A H -0.7005 0.6816 -0.3500 0.050 Uiso 1 1 calc R . .
C28 C -0.6328(2) 0.6023(6) -0.2598(4) 0.0385(16) Uani 1 1 d . . .
H28A H -0.6415 0.5315 -0.2852 0.046 Uiso 1 1 calc R . .
C29 C -0.5856(2) 0.6151(5) -0.1857(3) 0.0295(14) Uani 1 1 d . . .
H29A H -0.5625 0.5532 -0.1614 0.035 Uiso 1 1 calc R . .
C30 C -0.5313(2) 0.6847(5) 0.0173(3) 0.0249(12) Uani 1 1 d . . .
C31 C -0.5837(2) 0.6767(5) -0.0197(4) 0.0347(15) Uani 1 1 d . . .
H31A H -0.6074 0.6929 -0.0749 0.042 Uiso 1 1 calc R . .
C32 C -0.6041(3) 0.6457(6) 0.0200(4) 0.0415(17) Uani 1 1 d . . .
H32A H -0.6407 0.6411 -0.0079 0.050 Uiso 1 1 calc R . .
C33 C -0.5700(3) 0.6225(5) 0.0997(5) 0.0432(18) Uani 1 1 d . . .
H33A H -0.5829 0.5992 0.1272 0.052 Uiso 1 1 calc R . .
C34 C -0.5173(3) 0.6329(5) 0.1397(4) 0.0384(16) Uani 1 1 d . . .
H34A H -0.4938 0.6187 0.1951 0.046 Uiso 1 1 calc R . .
C35 C -0.4979(2) 0.6641(5) 0.0994(4) 0.0332(15) Uani 1 1 d . . .
H35A H -0.4613 0.6715 0.1281 0.040 Uiso 1 1 calc R . .
F1 F -0.38712(18) 1.2907(3) -0.1980(3) 0.0595(12) Uani 1 1 d . . .
F2 F -0.37917(16) 1.1237(3) -0.2230(3) 0.0572(12) Uani 1 1 d . . .
F3 F -0.34561(16) 1.1709(5) -0.1045(3) 0.0724(14) Uani 1 1 d . . .
F4 F -0.2282(4) 1.1660(9) 0.1536(7) 0.0616(10) Uiso 0.50 1 d P A 1
F5 F -0.3093(4) 1.1245(8) 0.0458(6) 0.0616(10) Uiso 0.50 1 d P A 1
F6 F -0.2515(3) 1.0053(8) 0.0850(5) 0.0616(10) Uiso 0.50 1 d P A 1
F4A F -0.2250(4) 1.1359(9) 0.1418(7) 0.0616(10) Uiso 0.50 1 d P A 2
F5A F -0.3072(4) 1.1595(8) 0.0704(6) 0.0616(10) Uiso 0.50 1 d P A 2
F6A F -0.2786(3) 1.0150(8) 0.0527(5) 0.0616(10) Uiso 0.50 1 d P A 2
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'
F F 0.0171 0.0103 '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
C24 Pt1 C30 91.3(2) . . ?
C24 Pt1 N1 88.93(19) . . ?
C30 Pt1 N1 175.23(19) . . ?
C24 Pt1 N2 166.8(2) . . ?
C30 Pt1 N2 95.5(2) . . ?
N1 Pt1 N2 83.36(17) . . ?
C10 O1 C6 118.9(5) . . ?
C20 O2 C16 118.9(5) . . ?
C1 N1 C9 118.5(5) . . ?
C1 N1 Pt1 110.6(4) . . ?
C9 N1 Pt1 130.8(3) . . ?
C11 N2 C19 118.8(5) . . ?
C11 N2 Pt1 113.3(4) . . ?
C19 N2 Pt1 124.8(4) . . ?
N1 C1 C2 124.6(6) . . ?
C3 C2 C1 119.0(6) . . ?
C2 C3 C4 118.8(6) . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 C9 119.9(5) . . ?
C5 C4 C9 120.6(5) . . ?
C6 C5 C4 119.9(5) . . ?
C5 C6 O1 123.1(5) . . ?
C5 C6 C7 121.3(5) . . ?
O1 C6 C7 115.5(5) . . ?
C8 C7 C6 121.1(5) . . ?
C7 C8 C9 118.9(5) . . ?
C7 C8 C23 117.8(5) . . ?
C9 C8 C23 123.3(5) . . ?
N1 C9 C4 119.1(5) . . ?
N1 C9 C8 122.7(5) . . ?
C4 C9 C8 118.2(5) . . ?
F3 C10 F1 109.1(5) . . ?
F3 C10 F2 107.5(6) . . ?
F1 C10 F2 106.7(5) . . ?
F3 C10 O1 112.5(5) . . ?
F1 C10 O1 108.5(5) . . ?
F2 C10 O1 112.4(5) . . ?
N2 C11 C12 123.2(6) . . ?
C13 C12 C11 119.2(6) . . ?
C12 C13 C14 119.8(5) . . ?
C19 C14 C13 118.0(5) . . ?
C19 C14 C15 120.1(5) . . ?
C13 C14 C15 121.8(5) . . ?
C16 C15 C14 119.2(5) . . ?
C15 C16 O2 117.8(5) . . ?
C15 C16 C17 122.0(5) . . ?
O2 C16 C17 120.1(6) . . ?
C18 C17 C16 120.2(5) . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 C21 117.7(5) . . ?
C19 C18 C21 122.5(5) . . ?
N2 C19 C14 121.0(5) . . ?
N2 C19 C18 120.4(5) . . ?
C14 C19 C18 118.5(5) . . ?
O2 C20 F4A 115.1(8) . . ?
O2 C20 F5 126.7(7) . . ?
O2 C20 F5A 115.5(7) . . ?
F4A C20 F5A 110.2(9) . . ?
O2 C20 F4 108.7(7) . . ?
F5 C20 F4 113.0(9) . . ?
O2 C20 F6A 112.3(7) . . ?
F4A C20 F6A 102.9(7) . . ?
F5A C20 F6A 98.9(7) . . ?
O2 C20 F6 104.7(7) . . ?
F5 C20 F6 96.7(7) . . ?
F4 C20 F6 103.1(7) . . ?
C22 C21 C23 119.8(5) . . ?
C22 C21 C18 119.1(5) . . ?
C23 C21 C18 120.3(5) . . ?
C23 C22 C21 122.5(5) 5_475 . ?
C22 C23 C21 117.7(5) 5_475 . ?
C22 C23 C8 120.9(5) 5_475 . ?
C21 C23 C8 121.3(4) . . ?
C25 C24 C29 115.8(6) . . ?
C25 C24 Pt1 125.8(5) . . ?
C29 C24 Pt1 118.4(4) . . ?
C24 C25 C26 122.8(6) . . ?
C27 C26 C25 120.5(6) . . ?
C26 C27 C28 117.6(6) . . ?
C29 C28 C27 121.7(6) . . ?
C28 C29 C24 121.5(6) . . ?
C31 C30 C35 116.0(5) . . ?
C31 C30 Pt1 124.2(4) . . ?
C35 C30 Pt1 119.8(4) . . ?
C30 C31 C32 123.3(6) . . ?
C33 C32 C31 118.6(6) . . ?
C32 C33 C34 120.0(6) . . ?
C33 C34 C35 120.4(6) . . ?
C34 C35 C30 121.5(6) . . ?
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 C24 1.998(6) . ?
Pt1 C30 2.034(5) . ?
Pt1 N1 2.150(4) . ?
Pt1 N2 2.172(5) . ?
O1 C10 1.352(7) . ?
O1 C6 1.407(7) . ?
O2 C20 1.279(8) . ?
O2 C16 1.398(7) . ?
N1 C1 1.320(7) . ?
N1 C9 1.387(7) . ?
N2 C11 1.334(7) . ?
N2 C19 1.361(7) . ?
C1 C2 1.383(8) . ?
C2 C3 1.369(9) . ?
C3 C4 1.395(8) . ?
C4 C5 1.401(8) . ?
C4 C9 1.429(7) . ?
C5 C6 1.343(8) . ?
C6 C7 1.416(7) . ?
C7 C8 1.370(8) . ?
C8 C9 1.437(7) . ?
C8 C23 1.501(7) . ?
C10 F3 1.304(8) . ?
C10 F1 1.314(8) . ?
C10 F2 1.334(7) . ?
C11 C12 1.394(8) . ?
C12 C13 1.346(9) . ?
C13 C14 1.418(9) . ?
C14 C19 1.412(7) . ?
C14 C15 1.419(8) . ?
C15 C16 1.334(9) . ?
C16 C17 1.410(8) . ?
C17 C18 1.365(7) . ?
C18 C19 1.421(8) . ?
C18 C21 1.502(7) . ?
C20 F4A 1.294(12) . ?
C20 F5 1.299(12) . ?
C20 F5A 1.301(12) . ?
C20 F4 1.389(13) . ?
C20 F6A 1.465(12) . ?
C20 F6 1.479(12) . ?
C21 C22 1.393(7) . ?
C21 C23 1.414(7) . ?
C22 C23 1.379(7) 5_475 ?
C23 C22 1.379(7) 5_475 ?
C24 C25 1.387(9) . ?
C24 C29 1.423(8) . ?
C25 C26 1.401(8) . ?
C26 C27 1.385(10) . ?
C27 C28 1.402(10) . ?
C28 C29 1.376(8) . ?
C30 C31 1.372(8) . ?
C30 C35 1.405(8) . ?
C31 C32 1.413(8) . ?
C32 C33 1.372(10) . ?
C33 C34 1.373(9) . ?
C34 C35 1.395(8) . ?
