#------------------------------------------------------------------------------
#$Date: 2021-10-24 20:53:08 +0300 (Sun, 24 Oct 2021) $
#$Revision: 270074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/39/4113983.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_4113983
loop_
_publ_author_name
'Diran Herebian'
'Eberhard Bothe'
'Frank Neese'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_section_title
;
 Molecular and Electronic Structures of
 Bis-(o-diiminobenzosemiquinonato)metal(II) Complexes (Ni, Pd, Pt), Their
 Monocations and -Anions, and of Dimeric Dications Containing Weak
 Metal-Metal Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9116
_journal_page_last               9128
_journal_paper_doi               10.1021/ja030123u
_journal_volume                  125
_journal_year                    2003
_chemical_formula_structural     '[C24 H20 N4 Pt]+, C F3 S O3 -'
_chemical_formula_sum            'C25 H20 F3 N4 O3 Pt S'
_chemical_formula_weight         708.60
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.982(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4524(4)
_cell_length_b                   15.2095(8)
_cell_length_c                   14.9194(8)
_cell_measurement_reflns_used    25149
_cell_measurement_temperature    100(2)
_cell_volume                     2342.7(2)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '357 images at 1 deg. in ω ,60 sec. each'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Mo-anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25149
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    6.140
_exptl_absorpt_correction_T_max  0.7627
_exptl_absorpt_correction_T_min  0.4276
_exptl_absorpt_correction_type   'gaussian, face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       'opaque parallelepiped'
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.538
_refine_diff_density_min         -2.083
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         8881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_obs          0.0301
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0112P)²+1.6519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0680
_refine_ls_wR_factor_obs         0.0636
_reflns_number_observed          7450
_reflns_number_total             8899
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja030123u_6.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+1.6519P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0112P)^2^+1.6519P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2021-10-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C50 H40 F6 N8 O6 Pt2 S2'
_cod_original_formula_weight         1417.20
_cod_original_formula_units_Z            2
_cod_database_code               4113983
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.604029(9) 0.047907(6) 0.573922(6) 0.01139(3) Uani 1 d .
N1 N 0.7173(2) -0.0372(2) 0.5243(2) 0.0140(4) Uani 1 d .
H1 H 0.7252(34) -0.0811(25) 0.5359(23) 0.017 Uiso 1 d .
N2 N 0.6930(2) 0.1265(2) 0.49508(14) 0.0141(4) Uani 1 d .
N3 N 0.4914(2) 0.1334(2) 0.62239(15) 0.0133(4) Uani 1 d .
H3 H 0.4780(32) 0.1794(25) 0.6098(22) 0.016 Uiso 1 d .
N4 N 0.5377(2) -0.0238(2) 0.67073(14) 0.0133(4) Uani 1 d .
C1 C 0.7891(2) -0.0071(2) 0.4648(2) 0.0137(5) Uani 1 d .
C2 C 0.7770(2) 0.0870(2) 0.4484(2) 0.0146(5) Uani 1 d .
C3 C 0.8508(3) 0.1270(2) 0.3869(2) 0.0184(5) Uani 1 d .
H3A H 0.8438(3) 0.1883(2) 0.3748(2) 0.022 Uiso 1 calc R
C4 C 0.9313(3) 0.0760(2) 0.3456(2) 0.0215(6) Uani 1 d .
H4 H 0.9792(3) 0.1024(2) 0.3037(2) 0.026 Uiso 1 calc R
C5 C 0.9460(3) -0.0158(2) 0.3632(2) 0.0202(6) Uani 1 d .
H5 H 1.0052(3) -0.0487(2) 0.3343(2) 0.024 Uiso 1 calc R
C6 C 0.8767(3) -0.0571(2) 0.4208(2) 0.0170(5) Uani 1 d .
H6 H 0.8865(3) -0.1185(2) 0.4316(2) 0.020 Uiso 1 calc R
C7 C 0.6901(3) 0.2207(2) 0.5001(2) 0.0145(5) Uani 1 d .
C8 C 0.5720(2) 0.2651(2) 0.4822(2) 0.0169(5) Uani 1 d .
H8 H 0.4939(2) 0.2335(2) 0.4641(2) 0.020 Uiso 1 calc R
C9 C 0.5700(3) 0.3561(2) 0.4912(2) 0.0214(6) Uani 1 d .
H9 H 0.4901(3) 0.3868(2) 0.4787(2) 0.026 Uiso 1 calc R
C10 C 0.6836(3) 0.4022(2) 0.5183(2) 0.0212(6) Uani 1 d .
H10 H 0.6815(3) 0.4643(2) 0.5248(2) 0.025 Uiso 1 calc R
C11 C 0.8010(3) 0.3574(2) 0.5362(2) 0.0191(5) Uani 1 d .
H11 H 0.8789(3) 0.3891(2) 0.5546(2) 0.023 Uiso 1 calc R
C12 C 0.8050(3) 0.2671(2) 0.5273(2) 0.0162(5) Uani 1 d .
H12 H 0.8853(3) 0.2367(2) 0.5397(2) 0.019 Uiso 1 calc R
C21 C 0.4226(2) 0.1061(2) 0.6842(2) 0.0140(5) Uani 1 d .
C22 C 0.4484(3) 0.0155(2) 0.7132(2) 0.0138(5) Uani 1 d .
C23 C 0.3850(3) -0.0182(2) 0.7839(2) 0.0168(5) Uani 1 d .
H23 H 0.4016(3) -0.0764(2) 0.8058(2) 0.020 Uiso 1 calc R
C24 C 0.3000(3) 0.0344(2) 0.8196(2) 0.0184(5) Uani 1 d .
H24 H 0.2558(3) 0.0110(2) 0.8652(2) 0.022 Uiso 1 calc R
C25 C 0.2749(3) 0.1228(2) 0.7913(2) 0.0178(5) Uani 1 d .
H25 H 0.2153(3) 0.1570(2) 0.8186(2) 0.021 Uiso 1 calc R
C26 C 0.3349(2) 0.1591(2) 0.7260(2) 0.0162(5) Uani 1 d .
H26 H 0.3192(2) 0.2186(2) 0.7082(2) 0.019 Uiso 1 calc R
C27 C 0.5904(3) -0.1078(2) 0.7001(2) 0.0142(5) Uani 1 d .
C28 C 0.5119(3) -0.1798(2) 0.7112(2) 0.0182(5) Uani 1 d .
H28 H 0.4203(3) -0.1743(2) 0.6988(2) 0.022 Uiso 1 calc R
C29 C 0.5679(3) -0.2597(2) 0.7406(2) 0.0211(6) Uani 1 d .
H29 H 0.5143(3) -0.3087(2) 0.7481(2) 0.025 Uiso 1 calc R
C30 C 0.7014(3) -0.2684(2) 0.7588(2) 0.0227(6) Uani 1 d .
H30 H 0.7392(3) -0.3233(2) 0.7786(2) 0.027 Uiso 1 calc R
C31 C 0.7798(3) -0.1966(2) 0.7482(2) 0.0232(6) Uani 1 d .
H31 H 0.8713(3) -0.2024(2) 0.7611(2) 0.028 Uiso 1 calc R
C32 C 0.7249(3) -0.1164(2) 0.7188(2) 0.0190(5) Uani 1 d .
H32 H 0.7789(3) -0.0675(2) 0.7114(2) 0.023 Uiso 1 calc R
S40 S 0.78312(6) -0.30335(5) 0.46175(4) 0.01707(13) Uani 1 d .
O40 O 0.8893(2) -0.2829(2) 0.41433(14) 0.0247(5) Uani 1 d .
O41 O 0.7294(2) -0.22864(15) 0.50346(14) 0.0221(4) Uani 1 d .
O42 O 0.6872(2) -0.3618(2) 0.41440(14) 0.0275(5) Uani 1 d .
C40 C 0.8593(3) -0.3670(2) 0.5592(2) 0.0220(6) Uani 1 d .
F40 F 0.7720(2) -0.39527(14) 0.60960(12) 0.0294(4) Uani 1 d .
F41 F 0.9186(2) -0.43773(13) 0.53253(13) 0.0294(4) Uani 1 d .
F42 F 0.9465(2) -0.31887(14) 0.61224(12) 0.0327(4) Uani 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'
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'
S S 0.1246 0.1234 '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_3
N3 Pt1 N1 179.44(9) .
N3 Pt1 N2 100.41(10) .
N1 Pt1 N2 79.07(10) .
N3 Pt1 N4 78.58(9) .
N1 Pt1 N4 101.98(10) .
N2 Pt1 N4 170.15(9) .
N3 Pt1 Pt1 99.98(7) 3_656
N1 Pt1 Pt1 79.96(7) 3_656
N2 Pt1 Pt1 101.25(6) 3_656
N4 Pt1 Pt1 88.55(6) 3_656
C1 N1 Pt1 117.3(2) .
C2 N2 C7 119.6(2) .
C2 N2 Pt1 115.9(2) .
C7 N2 Pt1 123.3(2) .
C21 N3 Pt1 118.1(2) .
C22 N4 C27 120.9(2) .
C22 N4 Pt1 115.9(2) .
C27 N4 Pt1 122.9(2) .
N1 C1 C6 126.3(3) .
N1 C1 C2 114.1(2) .
C6 C1 C2 119.5(2) .
N2 C2 C3 127.3(3) .
N2 C2 C1 113.5(2) .
C3 C2 C1 119.2(2) .
C4 C3 C2 118.9(3) .
C3 C4 C5 122.2(3) .
C6 C5 C4 121.0(3) .
C5 C6 C1 119.2(3) .
C8 C7 C12 120.4(3) .
C8 C7 N2 119.9(2) .
C12 C7 N2 119.7(2) .
C9 C8 C7 119.3(3) .
C10 C9 C8 120.5(3) .
C9 C10 C11 119.9(3) .
C12 C11 C10 120.5(3) .
C11 C12 C7 119.5(3) .
N3 C21 C26 125.6(3) .
N3 C21 C22 114.1(2) .
C26 C21 C22 120.2(2) .
N4 C22 C23 128.7(3) .
N4 C22 C21 112.9(2) .
C23 C22 C21 118.3(2) .
C24 C23 C22 118.9(3) .
C23 C24 C25 122.8(3) .
C26 C25 C24 120.9(3) .
C25 C26 C21 118.9(3) .
C28 C27 C32 119.7(3) .
C28 C27 N4 122.1(2) .
C32 C27 N4 118.1(2) .
C29 C28 C27 119.8(3) .
C30 C29 C28 120.5(3) .
C29 C30 C31 119.7(3) .
C30 C31 C32 120.3(3) .
C31 C32 C27 119.9(3) .
O42 S40 O40 115.03(13) .
O42 S40 O41 114.06(13) .
O40 S40 O41 114.92(14) .
O42 S40 C40 104.32(15) .
O40 S40 C40 103.43(13) .
O41 S40 C40 102.95(13) .
F42 C40 F41 108.3(2) .
F42 C40 F40 107.8(2) .
F41 C40 F40 107.4(3) .
F42 C40 S40 110.8(2) .
F41 C40 S40 110.9(2) .
F40 C40 S40 111.5(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N3 1.966(2) .
Pt1 N1 1.975(2) .
Pt1 N2 2.005(2) .
Pt1 N4 2.017(2) .
Pt1 Pt1 3.1970(3) 3_656
N1 C1 1.329(3) .
N2 C2 1.345(3) .
N2 C7 1.434(4) .
N3 C21 1.321(3) .
N4 C22 1.348(3) .
N4 C27 1.432(3) .
C1 C6 1.427(4) .
C1 C2 1.454(4) .
C2 C3 1.424(4) .
C3 C4 1.361(4) .
C4 C5 1.425(5) .
C5 C6 1.361(4) .
C7 C8 1.396(4) .
C7 C12 1.398(4) .
C8 C9 1.390(4) .
C9 C10 1.384(4) .
C10 C11 1.393(4) .
C11 C12 1.381(4) .
C21 C26 1.434(4) .
C21 C22 1.457(4) .
C22 C23 1.426(4) .
C23 C24 1.363(4) .
C24 C25 1.422(4) .
C25 C26 1.356(4) .
C27 C28 1.394(4) .
C27 C32 1.396(4) .
C28 C29 1.390(4) .
C29 C30 1.385(4) .
C30 C31 1.389(4) .
C31 C32 1.390(4) .
S40 O42 1.440(2) .
S40 O40 1.440(2) .
S40 O41 1.450(2) .
S40 C40 1.824(3) .
C40 F42 1.330(3) .
C40 F41 1.333(3) .
C40 F40 1.340(3) .
