#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:06:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178680 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/91/4079165.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_4079165
loop_
_publ_author_name
'Moustafa, Mohamed E.'
'McCready, Matthew S.'
'Puddephatt, Richard J.'
_publ_section_title
;
 Switching by Photochemicaltrans--cisIsomerization of Azobenzene
 Substituents in Organoplatinum Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6262
_journal_paper_doi               10.1021/om3005405
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C20 H20 I2 N4 Pt, 0.5(I2)'
_chemical_formula_sum            'C20 H20 I3 N4 Pt'
_chemical_formula_weight         892.19
_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                114.095(2)
_cell_angle_beta                 91.776(2)
_cell_angle_gamma                106.2690(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7382(4)
_cell_length_b                   13.0717(8)
_cell_length_c                   13.3867(13)
_cell_measurement_reflns_used    5806
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.69
_cell_volume                     1170.17(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15908
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    9.966
_exptl_absorpt_correction_T_max  0.5421
_exptl_absorpt_correction_T_min  0.2077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.605
_refine_diff_density_min         -3.677
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0365
_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)+(0.0552P)²+2.7222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                4844
_reflns_number_total             5806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3005405_si_001.cif
_cod_data_source_block           3
_cod_original_cell_volume        1170.16(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079165
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
Pt1 Pt -0.92855(3) -1.350713(19) -0.657303(19) 0.01566(8) Uani 1 1 d .
I1 I -0.97361(6) -1.14177(4) -0.57574(4) 0.02562(11) Uani 1 1 d .
I2 I -0.88147(6) -1.56182(4) -0.73973(4) 0.02389(11) Uani 1 1 d .
N1 N -0.8045(7) -1.3078(4) -0.7844(4) 0.0171(10) Uani 1 1 d .
N2 N -0.6387(7) -1.2623(5) -0.5843(5) 0.0195(11) Uani 1 1 d .
N3 N -0.3437(7) -1.1602(5) -0.1515(5) 0.0253(12) Uani 1 1 d .
N4 N -0.3051(7) -1.0543(5) -0.0811(5) 0.0243(12) Uani 1 1 d .
C1 C -0.8856(8) -1.3325(6) -0.8836(5) 0.0220(13) Uani 1 1 d .
H1A H -1.0112 -1.3784 -0.9063 0.026 Uiso 1 1 calc R
C2 C -0.7955(9) -1.2943(6) -0.9558(6) 0.0270(14) Uani 1 1 d .
H2A H -0.8582 -1.3140 -1.0266 0.032 Uiso 1 1 calc R
C3 C -0.6128(10) -1.2272(6) -0.9236(6) 0.0286(15) Uani 1 1 d .
H3B H -0.5482 -1.1999 -0.9719 0.034 Uiso 1 1 calc R
C4 C -0.5255(10) -1.2003(6) -0.8198(6) 0.0298(15) Uani 1 1 d .
H4B H -0.4006 -1.1533 -0.7953 0.036 Uiso 1 1 calc R
C5 C -0.6238(9) -1.2433(6) -0.7519(6) 0.0224(13) Uani 1 1 d .
C6 C -0.5414(8) -1.2212(5) -0.6434(5) 0.0181(12) Uani 1 1 d .
H6A H -0.4159 -1.1765 -0.6162 0.022 Uiso 1 1 calc R
C7 C -0.5585(8) -1.2347(5) -0.4755(5) 0.0201(12) Uani 1 1 d .
C8 C -0.4733(9) -1.1173(6) -0.3999(6) 0.0249(14) Uani 1 1 d .
H8A H -0.4637 -1.0559 -0.4222 0.030 Uiso 1 1 calc R
C9 C -0.4023(9) -1.0894(6) -0.2924(6) 0.0258(14) Uani 1 1 d .
H9A H -0.3450 -1.0092 -0.2409 0.031 Uiso 1 1 calc R
C10 C -0.4156(9) -1.1795(6) -0.2605(6) 0.0241(13) Uani 1 1 d .
C11 C -0.4955(10) -1.2959(6) -0.3364(6) 0.0282(15) Uani 1 1 d .
H11A H -0.4981 -1.3571 -0.3149 0.034 Uiso 1 1 calc R
C12 C -0.5726(9) -1.3256(6) -0.4438(6) 0.0264(14) Uani 1 1 d .
H12A H -0.6333 -1.4058 -0.4944 0.032 Uiso 1 1 calc R
C13 C -0.2244(8) -1.0313(6) 0.0269(5) 0.0221(13) Uani 1 1 d .
C14 C -0.2175(9) -0.9246(7) 0.1117(6) 0.0296(15) Uani 1 1 d .
H14A H -0.2657 -0.8719 0.0970 0.035 Uiso 1 1 calc R
C15 C -0.1393(10) -0.8944(7) 0.2195(6) 0.0303(15) Uani 1 1 d .
H15A H -0.1357 -0.8216 0.2786 0.036 Uiso 1 1 calc R
C16 C -0.0674(9) -0.9706(7) 0.2399(6) 0.0287(15) Uani 1 1 d .
H16A H -0.0151 -0.9506 0.3132 0.034 Uiso 1 1 calc R
C17 C -0.0714(9) -1.0770(6) 0.1529(6) 0.0266(14) Uani 1 1 d .
H17A H -0.0195 -1.1284 0.1673 0.032 Uiso 1 1 calc R
C18 C -0.1488(8) -1.1082(6) 0.0475(6) 0.0236(13) Uani 1 1 d .
H18A H -0.1516 -1.1810 -0.0113 0.028 Uiso 1 1 calc R
C19 C -1.0332(9) -1.3790(6) -0.5274(6) 0.0256(14) Uani 1 1 d .
H19A H -1.0659 -1.3100 -0.4786 0.038 Uiso 1 1 calc R
H19B H -0.9412 -1.3910 -0.4852 0.038 Uiso 1 1 calc R
H19C H -1.1422 -1.4493 -0.5566 0.038 Uiso 1 1 calc R
C20 C -1.1968(8) -1.4262(6) -0.7383(6) 0.0277(15) Uani 1 1 d .
H20A H -1.2540 -1.3643 -0.7220 0.042 Uiso 1 1 calc R
H20B H -1.2640 -1.4839 -0.7127 0.042 Uiso 1 1 calc R
H20C H -1.1993 -1.4659 -0.8185 0.042 Uiso 1 1 calc R
I3 I -0.38770(6) -1.46737(4) -0.06673(4) 0.02750(12) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C19 Pt1 C20 85.4(3)
C19 Pt1 N1 175.5(2)
C20 Pt1 N1 98.0(2)
C19 Pt1 N2 100.4(2)
C20 Pt1 N2 173.8(2)
N1 Pt1 N2 76.11(19)
C19 Pt1 I1 89.7(2)
C20 Pt1 I1 89.5(2)
N1 Pt1 I1 87.43(13)
N2 Pt1 I1 88.34(13)
C19 Pt1 I2 90.4(2)
C20 Pt1 I2 90.7(2)
N1 Pt1 I2 92.46(13)
N2 Pt1 I2 91.44(13)
I1 Pt1 I2 179.768(15)
C1 N1 C5 118.9(5)
C1 N1 Pt1 127.6(4)
C5 N1 Pt1 113.5(4)
C6 N2 C7 118.9(5)
C6 N2 Pt1 114.1(4)
C7 N2 Pt1 126.4(4)
N4 N3 C10 112.8(5)
N3 N4 C13 114.1(5)
N1 C1 C2 122.8(6)
N1 C1 H1A 118.6
C2 C1 H1A 118.6
C1 C2 C3 119.1(6)
C1 C2 H2A 120.4
C3 C2 H2A 120.4
C2 C3 C4 118.9(6)
C2 C3 H3B 120.6
C4 C3 H3B 120.6
C3 C4 C5 119.0(6)
C3 C4 H4B 120.5
C5 C4 H4B 120.5
N1 C5 C4 121.3(6)
N1 C5 C6 116.4(5)
C4 C5 C6 122.3(6)
N2 C6 C5 119.6(5)
N2 C6 H6A 120.2
C5 C6 H6A 120.2
C8 C7 C12 120.3(6)
C8 C7 N2 120.1(5)
C12 C7 N2 119.6(5)
C9 C8 C7 120.4(6)
C9 C8 H8A 119.8
C7 C8 H8A 119.8
C8 C9 C10 119.5(6)
C8 C9 H9A 120.2
C10 C9 H9A 120.2
C11 C10 C9 119.9(6)
C11 C10 N3 116.1(6)
C9 C10 N3 123.9(6)
C10 C11 C12 121.4(6)
C10 C11 H11A 119.3
C12 C11 H11A 119.3
C11 C12 C7 118.3(6)
C11 C12 H12A 120.8
C7 C12 H12A 120.8
C14 C13 C18 120.5(6)
C14 C13 N4 115.8(6)
C18 C13 N4 123.6(6)
C13 C14 C15 119.6(7)
C13 C14 H14A 120.2
C15 C14 H14A 120.2
C16 C15 C14 119.9(7)
C16 C15 H15A 120.1
C14 C15 H15A 120.1
C15 C16 C17 120.0(7)
C15 C16 H16A 120.0
C17 C16 H16A 120.0
C18 C17 C16 120.9(6)
C18 C17 H17A 119.6
C16 C17 H17A 119.6
C17 C18 C13 119.2(7)
C17 C18 H18A 120.4
C13 C18 H18A 120.4
Pt1 C19 H19A 109.5
Pt1 C19 H19B 109.5
H19A C19 H19B 109.5
Pt1 C19 H19C 109.5
H19A C19 H19C 109.5
H19B C19 H19C 109.5
Pt1 C20 H20A 109.5
Pt1 C20 H20B 109.5
H20A C20 H20B 109.5
Pt1 C20 H20C 109.5
H20A C20 H20C 109.5
H20B C20 H20C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C19 2.064(6) .
Pt1 C20 2.073(6) .
Pt1 N1 2.170(5) .
Pt1 N2 2.193(5) .
Pt1 I1 2.6260(5) .
Pt1 I2 2.6584(5) .
N1 C1 1.322(8) .
N1 C5 1.364(8) .
N2 C6 1.281(8) .
N2 C7 1.423(8) .
N3 N4 1.256(8) .
N3 C10 1.440(8) .
N4 C13 1.434(8) .
C1 C2 1.382(9) .
C1 H1A 0.9500 .
C2 C3 1.383(10) .
C2 H2A 0.9500 .
C3 C4 1.386(10) .
C3 H3B 0.9500 .
C4 C5 1.392(9) .
C4 H4B 0.9500 .
C5 C6 1.449(9) .
C6 H6A 0.9500 .
C7 C8 1.392(9) .
C7 C12 1.395(8) .
C8 C9 1.384(9) .
C8 H8A 0.9500 .
C9 C10 1.388(9) .
C9 H9A 0.9500 .
C10 C11 1.379(10) .
C11 C12 1.392(9) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.377(10) .
C13 C18 1.406(9) .
C14 C15 1.397(10) .
C14 H14A 0.9500 .
C15 C16 1.378(10) .
C15 H15A 0.9500 .
C16 C17 1.394(10) .
C16 H16A 0.9500 .
C17 C18 1.363(9) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
I3 I3 2.7471(10) 2_425
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C19 Pt1 N1 C1 -143(3)
C20 Pt1 N1 C1 -3.5(6)
N2 Pt1 N1 C1 178.4(6)
I1 Pt1 N1 C1 -92.6(5)
I2 Pt1 N1 C1 87.6(5)
C19 Pt1 N1 C5 34(3)
C20 Pt1 N1 C5 173.3(4)
N2 Pt1 N1 C5 -4.8(4)
I1 Pt1 N1 C5 84.1(4)
I2 Pt1 N1 C5 -95.7(4)
C19 Pt1 N2 C6 -172.2(5)
C20 Pt1 N2 C6 -13(2)
N1 Pt1 N2 C6 5.0(4)
I1 Pt1 N2 C6 -82.8(4)
I2 Pt1 N2 C6 97.2(4)
C19 Pt1 N2 C7 -0.7(5)
C20 Pt1 N2 C7 159(2)
N1 Pt1 N2 C7 176.5(5)
I1 Pt1 N2 C7 88.7(5)
I2 Pt1 N2 C7 -91.3(5)
C10 N3 N4 C13 -177.0(5)
C5 N1 C1 C2 -0.8(9)
Pt1 N1 C1 C2 175.8(5)
N1 C1 C2 C3 -0.2(10)
C1 C2 C3 C4 0.1(10)
C2 C3 C4 C5 1.0(10)
C1 N1 C5 C4 1.9(9)
Pt1 N1 C5 C4 -175.1(5)
C1 N1 C5 C6 -178.7(6)
Pt1 N1 C5 C6 4.3(7)
C3 C4 C5 N1 -2.0(10)
C3 C4 C5 C6 178.6(6)
C7 N2 C6 C5 -176.7(5)
Pt1 N2 C6 C5 -4.5(7)
N1 C5 C6 N2 0.2(9)
C4 C5 C6 N2 179.6(6)
C6 N2 C7 C8 53.8(8)
Pt1 N2 C7 C8 -117.3(6)
C6 N2 C7 C12 -128.8(7)
Pt1 N2 C7 C12 60.0(8)
C12 C7 C8 C9 -0.3(10)
N2 C7 C8 C9 177.0(6)
C7 C8 C9 C10 0.4(10)
C8 C9 C10 C11 1.4(10)
C8 C9 C10 N3 178.9(6)
N4 N3 C10 C11 -167.2(6)
N4 N3 C10 C9 15.2(9)
C9 C10 C11 C12 -3.4(11)
N3 C10 C11 C12 178.9(6)
C10 C11 C12 C7 3.5(11)
C8 C7 C12 C11 -1.6(10)
N2 C7 C12 C11 -178.9(6)
N3 N4 C13 C14 -166.0(6)
N3 N4 C13 C18 16.6(9)
C18 C13 C14 C15 -1.8(10)
N4 C13 C14 C15 -179.3(6)
C13 C14 C15 C16 0.9(10)
C14 C15 C16 C17 0.6(10)
C15 C16 C17 C18 -1.2(10)
C16 C17 C18 C13 0.3(10)
C14 C13 C18 C17 1.2(10)
N4 C13 C18 C17 178.5(6)
