#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:33:11 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/90/7049083.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_7049083
loop_
_publ_author_name
'Bulatov, Evgeny'
'Haukka, Matti'
_publ_section_title
;
 Non-conventional synthesis and photophysical studies of platinum(ii)
 complexes with methylene bridged 2,2'-dipyridylamine derivatives.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3369
_journal_page_last               3379
_journal_paper_doi               10.1039/c8dt03912g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C34 H30 N6 Pt, 2(C F3 O3 S)'
_chemical_formula_sum            'C36 H30 F6 N6 O6 Pt S2'
_chemical_formula_weight         1015.87
_chemical_name_systematic
'Bis(benzyldi(2-pyridyl)amine)platinum(II) triflate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.9300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5841(10)
_cell_length_b                   10.0509(3)
_cell_length_c                   18.4827(7)
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.00
_cell_volume                     3758.1(2)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2008)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16911
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.951
_diffrn_reflns_theta_min         2.263
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.929
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0762 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.8090.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+36.6551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3321
_reflns_number_total             4475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03912g2.cif
_cod_data_source_block           eb107_2_dsad
_cod_depositor_comments
'Adding full bibliography for 7049077--7049089.cif.'
_cod_database_code               7049083
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.754
_shelx_estimated_absorpt_t_min   0.721
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.5000 0.5000 0.5000 0.01658(7) Uani 1 2 d S T P
N1 N 0.43827(18) 0.4017(4) 0.3920(2) 0.0191(8) Uani 1 1 d . . .
N2 N 0.42970(17) 0.4730(4) 0.5296(2) 0.0195(8) Uani 1 1 d . . .
N3 N 0.35035(17) 0.5196(4) 0.3883(2) 0.0203(8) Uani 1 1 d . . .
C1 C 0.3736(2) 0.4340(4) 0.3494(3) 0.0166(9) Uani 1 1 d . . .
C2 C 0.3316(2) 0.3841(4) 0.2684(3) 0.0194(9) Uani 1 1 d . . .
H2 H 0.2865 0.4103 0.2375 0.023 Uiso 1 1 calc R . .
C3 C 0.3559(2) 0.2966(5) 0.2336(3) 0.0219(10) Uani 1 1 d . . .
H3 H 0.3280 0.2634 0.1782 0.026 Uiso 1 1 calc R . .
C4 C 0.4217(2) 0.2575(5) 0.2805(3) 0.0261(10) Uani 1 1 d . . .
H4 H 0.4390 0.1945 0.2585 0.031 Uiso 1 1 calc R . .
C5 C 0.4613(2) 0.3113(5) 0.3591(3) 0.0228(10) Uani 1 1 d . . .
H5 H 0.5063 0.2843 0.3914 0.027 Uiso 1 1 calc R . .
C6 C 0.36624(18) 0.5004(5) 0.4712(2) 0.0176(7) Uani 1 1 d . . .
C7 C 0.3190(2) 0.5102(5) 0.4952(3) 0.0220(9) Uani 1 1 d . . .
H7 H 0.2747 0.5338 0.4549 0.026 Uiso 1 1 calc R . .
C8 C 0.3370(2) 0.4856(5) 0.5774(3) 0.0249(10) Uani 1 1 d . . .
H8 H 0.3057 0.4957 0.5947 0.030 Uiso 1 1 calc R . .
C9 C 0.4014(2) 0.4457(5) 0.6352(3) 0.0277(11) Uani 1 1 d . . .
H9 H 0.4140 0.4227 0.6914 0.033 Uiso 1 1 calc R . .
C10 C 0.4460(2) 0.4405(5) 0.6089(3) 0.0240(10) Uani 1 1 d . . .
H10 H 0.4899 0.4131 0.6479 0.029 Uiso 1 1 calc R . .
C11 C 0.2941(2) 0.6072(5) 0.3332(3) 0.0231(10) Uani 1 1 d . . .
H11A H 0.2848 0.6671 0.3683 0.028 Uiso 1 1 calc R . .
H11B H 0.2543 0.5524 0.2982 0.028 Uiso 1 1 calc R . .
C12 C 0.3090(2) 0.6890(5) 0.2767(3) 0.0242(10) Uani 1 1 d . . .
C13 C 0.3660(3) 0.7665(5) 0.3122(4) 0.0353(12) Uani 1 1 d . . .
H13 H 0.3964 0.7646 0.3713 0.042 Uiso 1 1 calc R . .
C14 C 0.3777(4) 0.8462(6) 0.2605(5) 0.0527(18) Uani 1 1 d . . .
H14 H 0.4162 0.9003 0.2846 0.063 Uiso 1 1 calc R . .
C15 C 0.3351(4) 0.8487(6) 0.1754(5) 0.059(2) Uani 1 1 d . . .
H15 H 0.3439 0.9042 0.1407 0.070 Uiso 1 1 calc R . .
C16 C 0.2797(4) 0.7709(6) 0.1404(4) 0.0488(18) Uani 1 1 d . . .
H16 H 0.2503 0.7717 0.0810 0.059 Uiso 1 1 calc R . .
C17 C 0.2657(3) 0.6909(5) 0.1902(3) 0.0339(12) Uani 1 1 d . . .
H17 H 0.2268 0.6380 0.1654 0.041 Uiso 1 1 calc R . .
S1 S 0.64592(7) 0.11101(13) 0.49370(9) 0.0305(3) Uani 1 1 d . . .
F1 F 0.5876(2) -0.0485(4) 0.5481(3) 0.0757(13) Uani 1 1 d . . .
F2 F 0.5417(2) -0.0392(5) 0.4130(3) 0.0987(18) Uani 1 1 d . . .
F3 F 0.6308(2) -0.1475(4) 0.4865(3) 0.0693(13) Uani 1 1 d . . .
O1 O 0.6553(3) 0.1035(4) 0.4229(3) 0.0555(12) Uani 1 1 d . . .
O2 O 0.60414(18) 0.2161(4) 0.4922(3) 0.0402(10) Uani 1 1 d . . .
O3 O 0.70565(18) 0.0937(4) 0.5748(3) 0.0398(9) Uani 1 1 d . . .
C18 C 0.5981(3) -0.0380(6) 0.4846(4) 0.0484(16) 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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
N1 Pt1 N1 180.0 . 5_666
N2 Pt1 N1 85.81(14) . .
N2 Pt1 N1 94.19(14) . 5_666
N2 Pt1 N1 94.19(14) 5_666 .
N2 Pt1 N1 85.81(14) 5_666 5_666
N2 Pt1 N2 180.0 5_666 .
C1 N1 Pt1 118.9(3) . .
C1 N1 C5 119.7(4) . .
C5 N1 Pt1 121.3(3) . .
C6 N2 Pt1 119.0(3) . .
C6 N2 C10 119.8(4) . .
C10 N2 Pt1 120.9(3) . .
C1 N3 C11 117.4(3) . .
C6 N3 C1 121.7(4) . .
C6 N3 C11 118.7(3) . .
N1 C1 N3 118.1(4) . .
N1 C1 C2 120.4(4) . .
C2 C1 N3 121.5(4) . .
C1 C2 H2 120.2 . .
C3 C2 C1 119.6(4) . .
C3 C2 H2 120.2 . .
C2 C3 H3 120.3 . .
C2 C3 C4 119.3(4) . .
C4 C3 H3 120.3 . .
C3 C4 H4 120.5 . .
C5 C4 C3 118.9(4) . .
C5 C4 H4 120.5 . .
N1 C5 C4 121.9(4) . .
N1 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
N2 C6 N3 118.0(3) . .
N2 C6 C7 119.9(4) . .
N3 C6 C7 122.1(4) . .
C6 C7 H7 120.2 . .
C8 C7 C6 119.6(4) . .
C8 C7 H7 120.2 . .
C7 C8 H8 120.1 . .
C7 C8 C9 119.8(4) . .
C9 C8 H8 120.1 . .
C8 C9 H9 120.9 . .
C10 C9 C8 118.2(4) . .
C10 C9 H9 120.9 . .
N2 C10 C9 122.4(4) . .
N2 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
N3 C11 H11A 109.5 . .
N3 C11 H11B 109.5 . .
N3 C11 C12 110.9(4) . .
H11A C11 H11B 108.0 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
C13 C12 C11 119.4(4) . .
C17 C12 C11 120.7(5) . .
C17 C12 C13 119.9(5) . .
C12 C13 H13 120.5 . .
C14 C13 C12 119.1(6) . .
C14 C13 H13 120.5 . .
C13 C14 H14 119.4 . .
C15 C14 C13 121.2(7) . .
C15 C14 H14 119.4 . .
C14 C15 H15 120.2 . .
C14 C15 C16 119.7(6) . .
C16 C15 H15 120.2 . .
C15 C16 H16 119.6 . .
C15 C16 C17 120.9(6) . .
C17 C16 H16 119.6 . .
C12 C17 H17 120.4 . .
C16 C17 C12 119.3(6) . .
C16 C17 H17 120.4 . .
O1 S1 O3 114.4(3) . .
O1 S1 C18 104.5(3) . .
O2 S1 O1 116.5(3) . .
O2 S1 O3 113.7(2) . .
O2 S1 C18 102.4(3) . .
O3 S1 C18 102.9(3) . .
F1 C18 S1 111.8(4) . .
F1 C18 F3 106.3(6) . .
F2 C18 S1 111.0(5) . .
F2 C18 F1 110.0(6) . .
F2 C18 F3 106.9(5) . .
F3 C18 S1 110.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 2.023(4) .
Pt1 N1 2.023(4) 5_666
Pt1 N2 2.014(4) 5_666
Pt1 N2 2.014(4) .
N1 C1 1.349(5) .
N1 C5 1.353(6) .
N2 C6 1.349(5) .
N2 C10 1.351(6) .
N3 C1 1.401(5) .
N3 C6 1.392(5) .
N3 C11 1.477(5) .
C1 C2 1.395(6) .
C2 H2 0.9500 .
C2 C3 1.376(6) .
C3 H3 0.9500 .
C3 C4 1.390(6) .
C4 H4 0.9500 .
C4 C5 1.370(6) .
C5 H5 0.9500 .
C6 C7 1.399(5) .
C7 H7 0.9500 .
C7 C8 1.372(6) .
C8 H8 0.9500 .
C8 C9 1.393(6) .
C9 H9 0.9500 .
C9 C10 1.366(7) .
C10 H10 0.9500 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.506(7) .
C12 C13 1.391(7) .
C12 C17 1.386(7) .
C13 H13 0.9500 .
C13 C14 1.381(8) .
C14 H14 0.9500 .
C14 C15 1.363(10) .
C15 H15 0.9500 .
C15 C16 1.368(10) .
C16 H16 0.9500 .
C16 C17 1.384(8) .
C17 H17 0.9500 .
S1 O1 1.437(4) .
S1 O2 1.435(4) .
S1 O3 1.446(4) .
S1 C18 1.830(6) .
F1 C18 1.320(7) .
F2 C18 1.309(7) .
F3 C18 1.334(7) .
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
Pt1 N1 C1 N3 -9.5(5)
Pt1 N1 C1 C2 169.7(3)
Pt1 N1 C5 C4 -170.9(4)
Pt1 N2 C6 N3 13.1(6)
Pt1 N2 C6 C7 -166.3(4)
Pt1 N2 C10 C9 167.5(4)
N1 C1 C2 C3 3.0(7)
N2 C6 C7 C8 -3.1(7)
N3 C1 C2 C3 -177.8(4)
N3 C6 C7 C8 177.6(5)
N3 C11 C12 C13 -54.4(6)
N3 C11 C12 C17 127.7(5)
C1 N1 C5 C4 4.6(7)
C1 N3 C6 N2 45.4(6)
C1 N3 C6 C7 -135.3(5)
C1 N3 C11 C12 -54.8(5)
C1 C2 C3 C4 1.2(7)
C2 C3 C4 C5 -2.5(7)
C3 C4 C5 N1 -0.3(7)
C5 N1 C1 N3 174.9(4)
C5 N1 C1 C2 -5.9(6)
C6 N2 C10 C9 -6.0(7)
C6 N3 C1 N1 -47.4(6)
C6 N3 C1 C2 133.3(4)
C6 N3 C11 C12 141.5(4)
C6 C7 C8 C9 -2.7(8)
C7 C8 C9 C10 4.0(8)
C8 C9 C10 N2 0.2(8)
C10 N2 C6 N3 -173.3(4)
C10 N2 C6 C7 7.3(7)
C11 N3 C1 N1 149.4(4)
C11 N3 C1 C2 -29.8(6)
C11 N3 C6 N2 -151.7(4)
C11 N3 C6 C7 27.7(7)
C11 C12 C13 C14 -176.9(5)
C11 C12 C17 C16 177.7(5)
C12 C13 C14 C15 -0.9(9)
C13 C12 C17 C16 -0.3(7)
C13 C14 C15 C16 -0.1(10)
C14 C15 C16 C17 1.0(9)
C15 C16 C17 C12 -0.8(8)
C17 C12 C13 C14 1.1(8)
O1 S1 C18 F1 177.3(5)
O1 S1 C18 F2 -59.4(6)
O1 S1 C18 F3 59.1(5)
O2 S1 C18 F1 -60.7(5)
O2 S1 C18 F2 62.5(5)
O2 S1 C18 F3 -178.9(4)
O3 S1 C18 F1 57.5(5)
O3 S1 C18 F2 -179.2(5)
O3 S1 C18 F3 -60.7(5)
