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#$Date: 2016-03-21 14:40:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178719 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/30/4083092.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_4083092
loop_
_publ_author_name
'Deibel, Naina'
'Sommer, Michael G.'
'Hohloch, Stephan'
'Schwann, Johannes'
'Schweinfurth, David'
'Ehret, Fabian'
'Sarkar, Biprajit'
_publ_section_title
;
 Dinuclear Quinonoid-Bridged d8Metal Complexes with Redox-Active
 Azobenzene Stoppers: Electrochemical Properties and Electrochromic
 Behavior
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4756
_journal_paper_doi               10.1021/om500035c
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C54 H54 N6 O2 Pt2'
_chemical_formula_weight         1209.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.444(5)
_cell_angle_beta                 106.003(5)
_cell_angle_gamma                99.114(5)
_cell_formula_units_Z            1
_cell_length_a                   8.358(5)
_cell_length_b                   10.160(5)
_cell_length_c                   15.023(5)
_cell_measurement_reflns_used    5146
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.44
_cell_volume                     1186.2(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       '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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15713
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    5.938
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0147
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0172P)²+1.5339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0349
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                5146
_reflns_number_total             5399
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om500035c_si_002.cif
_cod_data_source_block           sar260m-1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4083092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Pt01 Pt 1.158854(11) 0.316618(9) 0.715346(6) 0.01359(3) Uani 1 1 d .
C25 C 1.3840(3) 0.5580(2) 0.68324(18) 0.0194(5) Uani 1 1 d .
O1 O 1.1641(2) 0.26110(17) 0.57643(12) 0.0174(3) Uani 1 1 d .
C26 C 1.2792(4) 0.5537(3) 0.59281(19) 0.0237(5) Uani 1 1 d .
H26 H 1.1644 0.5125 0.5745 0.028 Uiso 1 1 calc R
C7 C 0.9381(3) 0.0570(2) 0.73660(16) 0.0136(4) Uani 1 1 d .
C24 C 1.3264(4) 0.5674(3) 0.98502(19) 0.0252(6) Uani 1 1 d .
H24 H 1.4036 0.6503 1.0089 0.030 Uiso 1 1 calc R
C27 C 1.3483(4) 0.6120(3) 0.5301(2) 0.0298(6) Uani 1 1 d .
H27 H 1.2790 0.6120 0.4699 0.036 Uiso 1 1 calc R
N1 N 1.0174(2) 0.1247(2) 0.67733(13) 0.0127(4) Uani 1 1 d .
C9 C 0.6998(3) 0.0055(3) 0.79377(18) 0.0215(5) Uani 1 1 d .
H9 H 0.5889 0.0104 0.7922 0.026 Uiso 1 1 calc R
N3 N 1.3647(3) 0.5677(2) 0.83295(15) 0.0206(4) Uani 1 1 d .
C28 C 1.5202(4) 0.6702(3) 0.5570(2) 0.0338(7) Uani 1 1 d .
H28 H 1.5664 0.7072 0.5142 0.041 Uiso 1 1 calc R
N2 N 1.3121(3) 0.4993(2) 0.74846(15) 0.0173(4) Uani 1 1 d .
C8 C 0.7688(3) 0.0631(2) 0.73043(17) 0.0161(5) Uani 1 1 d .
C20 C 1.1716(3) 0.3770(2) 0.84967(17) 0.0160(5) Uani 1 1 d .
C2 C 1.0031(3) 0.0567(2) 0.59243(16) 0.0125(4) Uani 1 1 d .
C19 C 1.2875(3) 0.5030(3) 0.89052(18) 0.0196(5) Uani 1 1 d .
C1 C 1.0877(3) 0.1377(2) 0.53608(16) 0.0130(4) Uani 1 1 d .
C12 C 1.0341(3) -0.0090(2) 0.80122(17) 0.0156(5) Uani 1 1 d .
C3 C 0.9176(3) -0.0790(2) 0.55357(16) 0.0139(4) Uani 1 1 d .
H3 H 0.8647 -0.1291 0.5884 0.017 Uiso 1 1 calc R
C10 C 0.7923(3) -0.0588(3) 0.85901(19) 0.0237(5) Uani 1 1 d .
H10 H 0.7437 -0.0965 0.9007 0.028 Uiso 1 1 calc R
C13 C 0.6630(3) 0.1328(3) 0.65996(18) 0.0191(5) Uani 1 1 d .
H13 H 0.7165 0.1412 0.6101 0.023 Uiso 1 1 calc R
C11 C 0.9578(3) -0.0669(3) 0.86201(18) 0.0206(5) Uani 1 1 d .
H11 H 1.0188 -0.1116 0.9052 0.025 Uiso 1 1 calc R
C16 C 1.2157(3) -0.0188(3) 0.80594(18) 0.0191(5) Uani 1 1 d .
H16 H 1.2550 0.0445 0.7693 0.023 Uiso 1 1 calc R
C21 C 1.0933(3) 0.3194(3) 0.90970(18) 0.0211(5) Uani 1 1 d .
H21 H 1.0142 0.2374 0.8864 0.025 Uiso 1 1 calc R
C22 C 1.1314(4) 0.3825(3) 1.00406(19) 0.0245(6) Uani 1 1 d .
H22 H 1.0777 0.3415 1.0426 0.029 Uiso 1 1 calc R
C23 C 1.2476(4) 0.5051(3) 1.04193(19) 0.0265(6) Uani 1 1 d .
H23 H 1.2722 0.5451 1.1053 0.032 Uiso 1 1 calc R
C30 C 1.5562(4) 0.6187(3) 0.7116(2) 0.0253(6) Uani 1 1 d .
H30 H 1.6247 0.6223 0.7727 0.030 Uiso 1 1 calc R
C15 C 0.4808(3) 0.0499(3) 0.6136(2) 0.0260(6) Uani 1 1 d .
H15A H 0.4181 0.0968 0.5695 0.039 Uiso 1 1 calc R
H15B H 0.4265 0.0388 0.6614 0.039 Uiso 1 1 calc R
H15C H 0.4837 -0.0379 0.5810 0.039 Uiso 1 1 calc R
C14 C 0.6610(4) 0.2760(3) 0.7077(2) 0.0284(6) Uani 1 1 d .
H14A H 0.5938 0.3186 0.6623 0.043 Uiso 1 1 calc R
H14B H 0.7753 0.3288 0.7323 0.043 Uiso 1 1 calc R
H14C H 0.6128 0.2704 0.7584 0.043 Uiso 1 1 calc R
C29 C 1.6240(4) 0.6737(3) 0.6474(2) 0.0320(7) Uani 1 1 d .
H29 H 1.7393 0.7130 0.6649 0.038 Uiso 1 1 calc R
C17 C 1.2208(4) -0.1616(3) 0.7606(3) 0.0407(8) Uani 1 1 d .
H17A H 1.3360 -0.1664 0.7638 0.061 Uiso 1 1 calc R
H17B H 1.1512 -0.1824 0.6957 0.061 Uiso 1 1 calc R
H17C H 1.1785 -0.2260 0.7938 0.061 Uiso 1 1 calc R
C18 C 1.3346(4) 0.0225(4) 0.9068(2) 0.0420(9) Uani 1 1 d .
H18A H 1.4480 0.0156 0.9071 0.063 Uiso 1 1 calc R
H18B H 1.2971 -0.0367 0.9446 0.063 Uiso 1 1 calc R
H18C H 1.3339 0.1147 0.9323 0.063 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'
O O 0.0106 0.0060 '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
N2 Pt01 C20 78.33(9) . .
N2 Pt01 N1 175.23(8) . .
C20 Pt01 N1 104.72(9) . .
N2 Pt01 O1 98.09(8) . .
C20 Pt01 O1 175.75(8) . .
N1 Pt01 O1 78.71(7) . .
C26 C25 C30 121.3(2) . .
C26 C25 N2 119.0(2) . .
C30 C25 N2 119.7(2) . .
C1 O1 Pt01 114.12(14) . .
C27 C26 C25 119.0(3) . .
C12 C7 C8 122.0(2) . .
C12 C7 N1 119.0(2) . .
C8 C7 N1 119.0(2) . .
C23 C24 C19 118.4(3) . .
C28 C27 C26 120.2(3) . .
C2 N1 C7 118.57(19) . .
C2 N1 Pt01 116.46(15) . .
C7 N1 Pt01 124.93(15) . .
C10 C9 C8 121.6(2) . .
N2 N3 C19 110.8(2) . .
C27 C28 C29 120.3(3) . .
N3 N2 C25 115.1(2) . .
N3 N2 Pt01 121.09(17) . .
C25 N2 Pt01 123.57(16) . .
C9 C8 C7 117.6(2) . .
C9 C8 C13 120.0(2) . .
C7 C8 C13 122.4(2) . .
C21 C20 C19 115.7(2) . .
C21 C20 Pt01 133.09(19) . .
C19 C20 Pt01 111.23(18) . .
N1 C2 C3 125.9(2) . .
N1 C2 C1 114.1(2) . .
C3 C2 C1 120.0(2) . .
N3 C19 C24 118.1(2) . .
N3 C19 C20 118.2(2) . .
C24 C19 C20 123.7(2) . .
O1 C1 C3 123.5(2) . 2_756
O1 C1 C2 116.5(2) . .
C3 C1 C2 120.0(2) 2_756 .
C11 C12 C7 118.0(2) . .
C11 C12 C16 120.1(2) . .
C7 C12 C16 121.9(2) . .
C1 C3 C2 120.0(2) 2_756 .
C9 C10 C11 119.8(2) . .
C8 C13 C14 110.5(2) . .
C8 C13 C15 111.9(2) . .
C14 C13 C15 110.4(2) . .
C10 C11 C12 121.0(2) . .
C12 C16 C18 111.7(2) . .
C12 C16 C17 110.2(2) . .
C18 C16 C17 111.2(3) . .
C22 C21 C20 121.1(2) . .
C23 C22 C21 121.6(3) . .
C24 C23 C22 119.6(2) . .
C29 C30 C25 119.0(3) . .
C28 C29 C30 120.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt01 N2 1.989(2) .
Pt01 C20 1.989(2) .
Pt01 N1 2.024(2) .
Pt01 O1 2.0947(18) .
C25 C26 1.389(4) .
C25 C30 1.392(4) .
C25 N2 1.435(3) .
O1 C1 1.287(3) .
C26 C27 1.388(4) .
C7 C12 1.403(3) .
C7 C8 1.404(3) .
C7 N1 1.438(3) .
C24 C23 1.379(4) .
C24 C19 1.398(4) .
C27 C28 1.385(4) .
N1 C2 1.322(3) .
C9 C10 1.384(4) .
C9 C8 1.393(3) .
N3 N2 1.274(3) .
N3 C19 1.392(3) .
C28 C29 1.387(5) .
C8 C13 1.519(4) .
C20 C21 1.394(4) .
C20 C19 1.415(4) .
C2 C3 1.405(3) .
C2 C1 1.498(3) .
C1 C3 1.376(3) 2_756
C12 C11 1.395(3) .
C12 C16 1.519(3) .
C3 C1 1.376(3) 2_756
C10 C11 1.387(4) .
C13 C14 1.529(4) .
C13 C15 1.533(4) .
C16 C18 1.520(4) .
C16 C17 1.522(4) .
C21 C22 1.393(4) .
C22 C23 1.386(4) .
C30 C29 1.387(4) .
