#------------------------------------------------------------------------------
#$Date: 2018-08-12 07:01:02 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/27/7002767.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_7002767
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            'C76 H66 Cl6 N4 Pt2'
_chemical_formula_weight         1638.21
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.108(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2127(10)
_cell_length_b                   21.2988(18)
_cell_length_c                   15.1085(14)
_cell_measurement_reflns_used    28097
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.97
_cell_volume                     3253.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.1246
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28097
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    4.590
_exptl_absorpt_correction_T_max  0.8746
_exptl_absorpt_correction_T_min  0.8030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex 2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         7404
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0472
_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)+(0.0289P)²+3.1380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                4612
_reflns_number_total             7404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B919233F.txt
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7002767
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
Pt1 Pt 1.45019(3) 0.370721(11) 0.607354(18) 0.01518(8) Uani 1 1 d . . .
Cl1 Cl 1.39377(18) 0.28923(8) 0.71121(12) 0.0254(4) Uani 1 1 d . . .
N1 N 1.6282(5) 0.3213(2) 0.5871(4) 0.0179(13) Uani 1 1 d . . .
N2 N 1.3554(5) 0.3219(2) 0.4914(3) 0.0141(12) Uani 1 1 d . . .
C1 C 1.6870(7) 0.2743(3) 0.6328(5) 0.0283(18) Uani 1 1 d . . .
H1A H 1.6663 0.2658 0.6910 0.034 Uiso 1 1 calc R . .
C2 C 1.7791(8) 0.2364(3) 0.5980(6) 0.036(2) Uani 1 1 d . . .
H2A H 1.8214 0.2033 0.6334 0.044 Uiso 1 1 calc R . .
C3 C 1.8088(7) 0.2461(3) 0.5142(5) 0.0289(9) Uani 1 1 d . . .
H3A H 1.8701 0.2196 0.4906 0.035 Uiso 1 1 calc R . .
C4 C 1.7482(7) 0.2956(3) 0.4632(5) 0.0266(18) Uani 1 1 d . . .
C5 C 1.7651(7) 0.3084(3) 0.3744(5) 0.0304(19) Uani 1 1 d . . .
H5A H 1.8287 0.2853 0.3475 0.037 Uiso 1 1 calc R . .
C6 C 1.6912(7) 0.3537(3) 0.3257(5) 0.0286(19) Uani 1 1 d . A .
C7 C 1.6043(7) 0.3915(3) 0.3684(5) 0.0205(16) Uani 1 1 d . . .
H7A H 1.5530 0.4227 0.3345 0.025 Uiso 1 1 calc R . .
C8 C 1.5919(6) 0.3845(3) 0.4565(4) 0.0186(8) Uani 1 1 d . . .
C9 C 1.6589(6) 0.3343(3) 0.5041(5) 0.0186(8) Uani 1 1 d . . .
C10 C 1.7051(7) 0.3652(4) 0.2294(5) 0.0377(19) Uani 1 1 d D . .
H10B H 1.7810 0.3425 0.2158 0.045 Uiso 1 1 d R A .
H10A H 1.7234 0.4091 0.2236 0.045 Uiso 1 1 d R . .
C11 C 1.574(4) 0.362(3) 0.166(4) 0.038(4) Uiso 0.20 1 d PD A 1
H11C H 1.5182 0.3980 0.1767 0.058 Uiso 0.20 1 calc PR A 1
H11B H 1.5275 0.3230 0.1759 0.058 Uiso 0.20 1 calc PR A 1
H11A H 1.5916 0.3633 0.1036 0.058 Uiso 0.20 1 calc PR A 1
C11A C 1.589(3) 0.3323(16) 0.171(3) 0.038(4) Uiso 0.30 1 d PD A 2
H11F H 1.6040 0.2868 0.1727 0.058 Uiso 0.30 1 calc PR A 2
H11E H 1.5835 0.3473 0.1095 0.058 Uiso 0.30 1 calc PR A 2
H11D H 1.5066 0.3418 0.1943 0.058 Uiso 0.30 1 calc PR A 2
C11B C 1.583(2) 0.3486(12) 0.161(2) 0.038(4) Uiso 0.50 1 d PD A 3
H11I H 1.6029 0.3568 0.1006 0.058 Uiso 0.50 1 calc PR A 3
H11H H 1.5080 0.3743 0.1727 0.058 Uiso 0.50 1 calc PR A 3
H11G H 1.5618 0.3041 0.1669 0.058 Uiso 0.50 1 calc PR A 3
C12 C 1.3448(7) 0.2602(3) 0.5009(4) 0.0212(16) Uani 1 1 d . . .
H12A H 1.4013 0.2401 0.5478 0.025 Uiso 1 1 calc R . .
C13 C 1.2549(7) 0.2236(3) 0.4456(5) 0.0266(18) Uani 1 1 d . . .
H13A H 1.2507 0.1795 0.4541 0.032 Uiso 1 1 calc R . .
C14 C 1.1737(8) 0.2522(3) 0.3792(5) 0.0273(18) Uani 1 1 d . . .
H14A H 1.1071 0.2285 0.3438 0.033 Uiso 1 1 calc R . .
C15 C 1.1864(7) 0.3165(3) 0.3621(4) 0.0200(16) Uani 1 1 d . . .
C16 C 1.1089(7) 0.3459(3) 0.2893(5) 0.0274(18) Uani 1 1 d . . .
H16A H 1.0407 0.3227 0.2545 0.033 Uiso 1 1 calc R . .
C17 C 1.1291(7) 0.4063(3) 0.2678(5) 0.0280(19) Uani 1 1 d . B .
C18 C 1.2272(7) 0.4398(3) 0.3226(5) 0.0235(17) Uani 1 1 d . . .
H18A H 1.2431 0.4818 0.3059 0.028 Uiso 1 1 calc R . .
C19 C 1.3032(7) 0.4169(3) 0.3992(5) 0.0289(9) Uani 1 1 d . . .
C20 C 1.2840(6) 0.3525(3) 0.4190(4) 0.0175(15) Uani 1 1 d . . .
C21 C 1.0476(7) 0.4404(3) 0.1905(4) 0.0304(8) Uani 1 1 d D . .
H21B H 1.0909 0.4793 0.1809 0.036 Uiso 1 1 d R B .
H21A H 0.9645 0.4505 0.2098 0.036 Uiso 1 1 d R . .
C22 C 1.0243(14) 0.4038(6) 0.1018(6) 0.0186(8) Uani 0.50 1 d PD B 1
H22C H 0.9639 0.4276 0.0579 0.028 Uiso 0.50 1 calc PR B 1
H22B H 0.9853 0.3628 0.1118 0.028 Uiso 0.50 1 calc PR B 1
H22A H 1.1088 0.3978 0.0792 0.028 Uiso 0.50 1 calc PR B 1
C22A C 0.9859(13) 0.3961(6) 0.1155(7) 0.0186(8) Uani 0.50 1 d PD B 2
H22F H 0.9386 0.4209 0.0664 0.028 Uiso 0.50 1 calc PR B 2
H22E H 0.9240 0.3675 0.1389 0.028 Uiso 0.50 1 calc PR B 2
H22D H 1.0560 0.3717 0.0933 0.028 Uiso 0.50 1 calc PR B 2
C23 C 1.5357(7) 0.4142(3) 0.7224(4) 0.0214(16) Uani 1 1 d . . .
C24 C 1.6704(7) 0.4062(3) 0.7534(5) 0.0216(16) Uani 1 1 d . . .
H24A H 1.7240 0.3848 0.7166 0.026 Uiso 1 1 calc R . .
C25 C 1.7284(8) 0.4285(3) 0.8363(5) 0.0289(9) Uani 1 1 d . . .
H25A H 1.8205 0.4226 0.8545 0.035 Uiso 1 1 calc R . .
C26 C 1.6545(7) 0.4589(3) 0.8922(5) 0.0289(9) Uani 1 1 d . . .
H26A H 1.6940 0.4726 0.9497 0.035 Uiso 1 1 calc R . .
C27 C 1.5233(7) 0.4690(3) 0.8641(5) 0.0304(8) Uani 1 1 d . . .
H27A H 1.4720 0.4915 0.9012 0.036 Uiso 1 1 calc R . .
C28 C 1.4628(8) 0.4463(4) 0.7801(5) 0.037(2) Uani 1 1 d . . .
H28A H 1.3708 0.4529 0.7625 0.044 Uiso 1 1 calc R . .
C29 C 1.2678(6) 0.4100(3) 0.6098(4) 0.0181(15) Uani 1 1 d . . .
C30 C 1.2440(7) 0.4729(3) 0.6150(4) 0.0231(17) Uani 1 1 d . . .
H30A H 1.3168 0.5011 0.6207 0.028 Uiso 1 1 calc R . .
C31 C 1.1181(7) 0.4970(3) 0.6124(5) 0.0296(18) Uani 1 1 d . . .
H31A H 1.1058 0.5410 0.6168 0.036 Uiso 1 1 calc R . .
C32 C 1.0091(8) 0.4573(3) 0.6034(5) 0.0304(8) Uani 1 1 d . . .
H32A H 0.9224 0.4738 0.6022 0.036 Uiso 1 1 calc R . .
C33 C 1.0287(7) 0.3942(4) 0.5962(5) 0.0325(19) Uani 1 1 d . . .
H33A H 0.9550 0.3666 0.5882 0.039 Uiso 1 1 calc R . .
C34 C 1.1567(6) 0.3700(3) 0.6006(5) 0.0261(16) Uani 1 1 d . . .
H34A H 1.1690 0.3259 0.5973 0.031 Uiso 1 1 calc R . .
C35 C 1.5169(7) 0.4308(3) 0.5094(5) 0.0304(8) Uani 1 1 d . . .
C36 C 1.4012(6) 0.4592(3) 0.4517(5) 0.0186(8) Uani 1 1 d . . .
C37 C 1.3876(8) 0.5219(3) 0.4473(5) 0.0304(8) Uani 1 1 d . . .
H37A H 1.3092 0.5376 0.4132 0.036 Uiso 1 1 calc R . .
Cl1S Cl 1.5226(3) 0.17898(15) 0.3292(3) 0.0968(11) Uani 1 1 d . . .
Cl2S Cl 1.6830(4) 0.08020(18) 0.4185(2) 0.1053(12) Uani 1 1 d . . .
C1S C 1.6499(10) 0.1248(5) 0.3229(7) 0.066(3) Uani 1 1 d . . .
H1SB H 1.6247 0.0968 0.2711 0.079 Uiso 1 1 calc R . .
H1SA H 1.7311 0.1477 0.3130 0.079 Uiso 1 1 calc R . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Pt1 C23 94.6(3) . . ?
C29 Pt1 C35 98.5(3) . . ?
C23 Pt1 C35 100.2(3) . . ?
C29 Pt1 N2 84.6(2) . . ?
C23 Pt1 N2 176.9(2) . . ?
C35 Pt1 N2 82.9(2) . . ?
C29 Pt1 N1 171.2(2) . . ?
C23 Pt1 N1 94.2(2) . . ?
C35 Pt1 N1 80.6(2) . . ?
N2 Pt1 N1 86.6(2) . . ?
C29 Pt1 Cl1 88.92(19) . . ?
C23 Pt1 Cl1 83.59(18) . . ?
C35 Pt1 Cl1 171.3(2) . . ?
N2 Pt1 Cl1 93.42(14) . . ?
N1 Pt1 Cl1 91.40(15) . . ?
C1 N1 C9 119.4(6) . . ?
C1 N1 Pt1 129.0(5) . . ?
C9 N1 Pt1 109.9(4) . . ?
C12 N2 C20 120.6(5) . . ?
C12 N2 Pt1 115.1(4) . . ?
C20 N2 Pt1 122.8(4) . . ?
N1 C1 C2 121.7(7) . . ?
C3 C2 C1 120.8(7) . . ?
C2 C3 C4 119.3(7) . . ?
C3 C4 C5 124.6(7) . . ?
C3 C4 C9 117.1(7) . . ?
C5 C4 C9 118.3(6) . . ?
C6 C5 C4 121.0(7) . . ?
C5 C6 C7 119.1(7) . . ?
C5 C6 C10 120.9(7) . . ?
C7 C6 C10 120.0(7) . . ?
C8 C7 C6 122.2(6) . . ?
C7 C8 C9 118.4(6) . . ?
C7 C8 C35 123.9(6) . . ?
C9 C8 C35 117.5(6) . . ?
N1 C9 C8 117.7(6) . . ?
N1 C9 C4 121.6(6) . . ?
C8 C9 C4 120.6(6) . . ?
C6 C10 C11A 108.0(18) . . ?
C6 C10 C11B 115.7(16) . . ?
C6 C10 C11 114(3) . . ?
N2 C12 C13 123.1(6) . . ?
C14 C13 C12 118.5(6) . . ?
C13 C14 C15 120.9(7) . . ?
C14 C15 C16 121.5(6) . . ?
C14 C15 C20 118.9(6) . . ?
C16 C15 C20 119.5(6) . . ?
C17 C16 C15 121.6(7) . . ?
C16 C17 C18 117.6(7) . . ?
C16 C17 C21 123.7(6) . . ?
C18 C17 C21 118.6(6) . . ?
C19 C18 C17 125.6(6) . . ?
C18 C19 C20 115.9(6) . . ?
C18 C19 C36 119.1(6) . . ?
C20 C19 C36 125.0(6) . . ?
N2 C20 C19 123.0(6) . . ?
N2 C20 C15 117.5(5) . . ?
C19 C20 C15 119.5(6) . . ?
C17 C21 C22 115.3(8) . . ?
C17 C21 C22A 113.3(8) . . ?
C24 C23 C28 115.7(6) . . ?
C24 C23 Pt1 120.6(5) . . ?
C28 C23 Pt1 123.2(5) . . ?
C25 C24 C23 122.2(7) . . ?
C26 C25 C24 121.0(7) . . ?
C27 C26 C25 118.9(7) . . ?
C26 C27 C28 120.7(7) . . ?
C23 C28 C27 121.4(7) . . ?
C30 C29 C34 116.8(6) . . ?
C30 C29 Pt1 124.8(5) . . ?
C34 C29 Pt1 118.2(5) . . ?
C29 C30 C31 122.3(7) . . ?
C30 C31 C32 120.5(7) . . ?
C33 C32 C31 118.8(7) . . ?
C32 C33 C34 120.4(7) . . ?
C33 C34 C29 121.1(7) . . ?
C37 C35 C36 113.4(6) 3_866 . ?
C37 C35 C8 108.6(6) 3_866 . ?
C36 C35 C8 111.6(6) . . ?
C37 C35 Pt1 110.7(5) 3_866 . ?
C36 C35 Pt1 110.1(5) . . ?
C8 C35 Pt1 101.9(4) . . ?
C37 C36 C19 121.2(6) . . ?
C37 C36 C35 120.0(6) . . ?
C19 C36 C35 118.8(6) . . ?
C36 C37 C35 126.5(7) . 3_866 ?
Cl2S C1S Cl1S 112.1(5) . . ?
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 C29 2.047(7) . ?
Pt1 C23 2.052(7) . ?
Pt1 C35 2.139(8) . ?
Pt1 N2 2.147(5) . ?
Pt1 N1 2.159(5) . ?
Pt1 Cl1 2.4620(17) . ?
N1 C1 1.313(8) . ?
N1 C9 1.363(8) . ?
N2 C12 1.329(8) . ?
N2 C20 1.389(8) . ?
C1 C2 1.397(10) . ?
C2 C3 1.359(11) . ?
C3 C4 1.398(10) . ?
C4 C5 1.403(10) . ?
C4 C9 1.432(9) . ?
C5 C6 1.374(10) . ?
C6 C7 1.419(10) . ?
C6 C10 1.501(10) . ?
C7 C8 1.362(9) . ?
C8 C9 1.410(9) . ?
C8 C35 1.540(9) . ?
C10 C11A 1.5399(10) . ?
C10 C11B 1.5399(10) . ?
C10 C11 1.5400(10) . ?
C12 C13 1.391(9) . ?
C13 C14 1.353(9) . ?
C14 C15 1.402(9) . ?
C15 C16 1.409(9) . ?
C15 C20 1.443(9) . ?
C16 C17 1.349(9) . ?
C17 C18 1.402(9) . ?
C17 C21 1.519(9) . ?
C18 C19 1.388(9) . ?
C19 C20 1.422(9) . ?
C19 C36 1.490(9) . ?
C21 C22 1.5396(10) . ?
C21 C22A 1.5401(10) . ?
C23 C24 1.399(9) . ?
C23 C28 1.402(10) . ?
C24 C25 1.392(9) . ?
C25 C26 1.372(10) . ?
C26 C27 1.365(10) . ?
C27 C28 1.415(10) . ?
C29 C30 1.366(9) . ?
C29 C34 1.409(9) . ?
C30 C31 1.380(9) . ?
C31 C32 1.389(10) . ?
C32 C33 1.365(10) . ?
C33 C34 1.398(10) . ?
C35 C37 1.488(10) 3_866 ?
C35 C36 1.494(9) . ?
C36 C37 1.342(9) . ?
C37 C35 1.488(10) 3_866 ?
Cl1S C1S 1.751(10) . ?
Cl2S C1S 1.722(10) . ?
