#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:23:00 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190142 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/11/7041196.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_7041196
loop_
_publ_author_name
'Hashimoto, Takumi'
'Fukumoto, Kanako'
'Le, Ngoc Ha-Thu'
'Matsuoka, Tatsuya'
'Kawamorita, Soichiro'
'Komiya, Naruyoshi'
'Naota, Takeshi'
_publ_section_title
;
 Dynamic neighbouring participation of nitrogen lone pairs on the
 chromogenic behaviour of trans-bis(salicylaldiminato)Pt(ii) coordination
 platforms.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19257
_journal_page_last               19268
_journal_paper_doi               10.1039/c6dt04005e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C16 H18 N4 O2 Pt'
_chemical_formula_sum            'C16 H18 N4 O2 Pt'
_chemical_formula_weight         493.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-06-16 deposited with the CCDC.
2016-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.8656(4)
_cell_length_b                   7.8537(3)
_cell_length_c                   18.2020(6)
_cell_measurement_reflns_used    18188
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.20
_cell_volume                     1553.27(10)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28631
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.447
_diffrn_reflns_theta_min         3.391
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.013
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0163P)²+2.1247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                1474
_reflns_number_total             1764
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c6dt04005e2.cif
_cod_data_source_block           kom486
_cod_depositor_comments
'Adding full bibliography for 7041196--7041202.cif.'
_cod_original_cell_volume        1553.27(9)
_cod_database_code               7041196
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.0 0.0 0.5 0.01217(7) Uani 1 4 d .
O1 O -0.01630(15) 0.0837(3) 0.39737(10) 0.0188(4) Uani 1 8 d .
N1 N 0.1786(2) 0.0683(3) 0.50667(10) 0.0152(4) Uani 1 8 d .
N2 N 0.2396(2) 0.0334(3) 0.57283(12) 0.0215(5) Uani 1 8 d .
C1 C 0.1898(2) 0.2022(3) 0.38502(13) 0.0156(5) Uani 1 8 d .
C2 C 0.0692(2) 0.1674(3) 0.35919(13) 0.0160(5) Uani 1 8 d .
C3 C 0.0364(3) 0.2218(3) 0.28830(14) 0.0190(5) Uani 1 8 d .
C4 C 0.1170(3) 0.3127(3) 0.24483(14) 0.0205(5) Uani 1 8 d .
C5 C 0.2353(3) 0.3509(4) 0.27041(14) 0.0216(5) Uani 1 8 d .
C6 C 0.2703(2) 0.2944(4) 0.33891(14) 0.0195(5) Uani 1 8 d .
C7 C 0.2379(2) 0.1475(3) 0.45503(13) 0.0165(5) Uani 1 8 d .
C8 C 0.3711(3) -0.0016(3) 0.57009(16) 0.0215(6) Uani 1 8 d .
H1 H 0.201(3) -0.041(4) 0.5918(18) 0.028(9) Uiso 1 8 d .
H3 H -0.0432 0.19537 0.2699 0.0228 Uiso 1 8 calc R
H4 H 0.09215 0.34945 0.19737 0.0246 Uiso 1 8 calc R
H5 H 0.29072 0.41477 0.24092 0.0260 Uiso 1 8 calc R
H6 H 0.35121 0.31838 0.35571 0.0233 Uiso 1 8 calc R
H7 H 0.32206 0.17205 0.46435 0.0199 Uiso 1 8 calc R
H8A H 0.38833 -0.08154 0.53005 0.0258 Uiso 1 8 calc R
H8B H 0.39757 -0.05152 0.61684 0.0258 Uiso 1 8 calc R
H8C H 0.41604 0.10482 0.56153 0.0258 Uiso 1 8 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Pt1 O1 180.00(11) yes . 5_556
O1 Pt1 N1 93.12(7) yes . .
O1 Pt1 N1 86.88(7) yes . 5_556
O1 Pt1 N1 86.88(7) yes 5_556 .
O1 Pt1 N1 93.12(7) yes 5_556 5_556
N1 Pt1 N1 180.00(12) yes . 5_556
Pt1 O1 C2 126.19(15) yes . .
Pt1 N1 N2 117.04(16) yes . .
Pt1 N1 C7 124.15(16) yes . .
N2 N1 C7 118.8(2) yes . .
N1 N2 C8 118.1(2) yes . .
C2 C1 C6 118.3(2) yes . .
C2 C1 C7 124.7(2) yes . .
C6 C1 C7 117.0(2) yes . .
O1 C2 C1 124.5(2) yes . .
O1 C2 C3 116.8(2) yes . .
C1 C2 C3 118.7(2) yes . .
C2 C3 C4 121.5(2) yes . .
C3 C4 C5 120.2(2) yes . .
C4 C5 C6 119.1(2) yes . .
C1 C6 C5 122.2(2) yes . .
N1 C7 C1 127.1(2) yes . .
N1 N2 H1 105(2) no . .
C8 N2 H1 113(2) no . .
C2 C3 H3 119.250 no . .
C4 C3 H3 119.262 no . .
C3 C4 H4 119.885 no . .
C5 C4 H4 119.889 no . .
C4 C5 H5 120.477 no . .
C6 C5 H5 120.469 no . .
C1 C6 H6 118.905 no . .
C5 C6 H6 118.898 no . .
N1 C7 H7 116.475 no . .
C1 C7 H7 116.468 no . .
N2 C8 H8A 109.469 no . .
N2 C8 H8B 109.470 no . .
N2 C8 H8C 109.472 no . .
H8A C8 H8B 109.470 no . .
H8A C8 H8C 109.468 no . .
H8B C8 H8C 109.478 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Pt1 O1 1.9882(19) yes .
Pt1 O1 1.9882(19) yes 5_556
Pt1 N1 2.017(2) yes .
Pt1 N1 2.017(2) yes 5_556
O1 C2 1.334(3) yes .
N1 N2 1.402(3) yes .
N1 C7 1.298(3) yes .
N2 C8 1.456(4) yes .
C1 C2 1.419(3) yes .
C1 C6 1.412(4) yes .
C1 C7 1.443(3) yes .
C2 C3 1.405(4) yes .
C3 C4 1.380(4) yes .
C4 C5 1.400(4) yes .
C5 C6 1.377(4) yes .
N2 H1 0.80(3) no .
C3 H3 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C8 H8A 0.980 no .
C8 H8B 0.980 no .
C8 H8C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Pt1 N2 2.933(2) no 5_556
Pt1 C1 3.340(2) no .
Pt1 C1 3.340(2) no 5_556
Pt1 C2 2.977(2) no 5_556
Pt1 C7 2.948(2) no 5_556
O1 N2 2.651(3) no 5_556
O1 C7 2.997(3) no .
N1 C2 3.037(3) no .
C1 C4 2.809(4) no .
C2 C5 2.818(4) no .
C3 C6 2.763(4) no .
C7 C8 2.802(4) no .
O1 C4 3.525(3) no 7_545
O1 C8 3.552(3) no 6_456
N1 C7 3.554(3) no 2_545
C1 C5 3.554(4) no 2_545
C1 C6 3.339(4) no 2_545
C2 C6 3.429(4) no 2_545
C3 C5 3.587(4) no 8_455
C4 O1 3.525(3) no 7_555
C5 C1 3.554(4) no 2_555
C5 C3 3.587(4) no 8_555
C6 C1 3.339(4) no 2_555
C6 C2 3.429(4) no 2_555
C6 C7 3.488(4) no 2_555
C7 N1 3.554(3) no 2_555
C7 C6 3.488(4) no 2_545
C8 O1 3.552(3) no 6_556
Pt1 H1 2.77(3) no .
Pt1 H1 2.77(3) no 5_556
O1 H1 2.04(3) no 5_556
O1 H3 2.4977 no .
N1 H8A 2.6000 no .
N1 H8B 3.2509 no .
N1 H8C 2.7815 no .
N2 H7 2.4265 no .
C1 H3 3.2870 no .
C1 H5 3.2967 no .
C2 H1 3.22(3) no 5_556
C2 H4 3.2834 no .
C2 H6 3.2859 no .
C2 H7 3.3485 no .
C3 H5 3.2680 no .
C4 H6 3.2483 no .
C5 H3 3.2634 no .
C6 H4 3.2510 no .
C6 H7 2.5405 no .
C7 H1 2.93(3) no .
C7 H6 2.5663 no .
C7 H8A 2.7879 no .
C7 H8C 2.7600 no .
C8 H7 2.4183 no .
H1 H3 3.2763 no 5_556
H1 H7 3.1500 no .
H1 H8A 2.3490 no .
H1 H8B 2.1876 no .
H1 H8C 2.6623 no .
H3 H4 2.3173 no .
H4 H5 2.3551 no .
H5 H6 2.3175 no .
H6 H7 2.3090 no .
H7 H8A 2.4321 no .
H7 H8B 3.3853 no .
H7 H8C 2.1096 no .
Pt1 H6 3.3979 no 2_545
Pt1 H6 3.3979 no 6_456
Pt1 H7 3.2853 no 2_545
Pt1 H7 3.2853 no 6_456
Pt1 H8A 3.5457 no 2_555
Pt1 H8A 3.5457 no 6_446
Pt1 H8C 3.4233 no 2_545
Pt1 H8C 3.4233 no 6_456
O1 H4 2.6526 no 7_545
O1 H6 2.8519 no 2_545
O1 H8C 2.6619 no 6_456
N1 H6 3.3923 no 2_545
N1 H7 3.2060 no 2_545
N1 H8A 2.8762 no 2_555
N2 H1 3.42(3) no 2_555
N2 H4 2.9244 no 3_555
N2 H5 3.1361 no 3_555
N2 H7 3.5214 no 2_545
N2 H8A 3.4183 no 2_555
C1 H5 3.4672 no 2_545
C1 H6 3.0938 no 2_545
C1 H8A 3.2517 no 2_555
C1 H8C 3.4774 no 6_456
C2 H4 3.2205 no 7_545
C2 H5 3.2998 no 2_545
C2 H6 2.8753 no 2_545
C2 H8B 3.5732 no 6_456
C2 H8C 2.8375 no 6_456
C3 H4 3.2510 no 7_545
C3 H5 3.1763 no 2_545
C3 H5 3.1149 no 8_455
C3 H6 3.3902 no 8_455
C3 H8B 3.4705 no 4_554
C3 H8B 3.4584 no 6_456
C3 H8C 3.3218 no 6_456
C4 H1 3.44(3) no 3_554
C4 H3 3.1223 no 7_555
C4 H5 3.2827 no 2_545
C4 H6 3.4193 no 8_455
C4 H8B 3.1079 no 4_554
C5 H1 3.60(3) no 3_554
C5 H3 3.4953 no 7_555
C5 H3 2.7966 no 8_555
C5 H5 3.4782 no 2_545
C6 H3 2.9388 no 8_555
C6 H4 3.5854 no 8_555
C6 H5 3.5372 no 2_545
C7 H1 3.55(3) no 2_555
C7 H6 3.2994 no 2_545
C7 H8A 2.8765 no 2_555
C8 H5 3.3010 no 3_555
C8 H8A 3.2525 no 5_656
C8 H8C 3.4270 no 5_656
H1 N2 3.42(3) no 2_545
H1 C4 3.44(3) no 3_555
H1 C5 3.60(3) no 3_555
H1 C7 3.55(3) no 2_545
H1 H4 2.7110 no 3_555
H1 H5 3.0502 no 3_555
H1 H7 3.2436 no 2_545
H1 H8C 3.1062 no 2_545
H3 C4 3.1223 no 7_545
H3 C5 3.4953 no 7_545
H3 C5 2.7966 no 8_455
H3 C6 2.9388 no 8_455
H3 H4 2.8317 no 7_545
H3 H5 3.5582 no 2_545
H3 H5 3.4826 no 7_545
H3 H5 2.5029 no 8_455
H3 H6 2.7344 no 8_455
H3 H8B 3.3973 no 4_554
H3 H8B 3.5338 no 6_456
H3 H8C 3.4747 no 6_456
H4 O1 2.6526 no 7_555
H4 N2 2.9244 no 3_554
H4 C2 3.2205 no 7_555
H4 C3 3.2510 no 7_555
H4 C6 3.5854 no 8_455
H4 H1 2.7110 no 3_554
H4 H3 2.8317 no 7_555
H4 H5 3.5003 no 8_455
H4 H6 2.8012 no 8_455
H4 H8B 2.7633 no 4_554
H5 N2 3.1361 no 3_554
H5 C1 3.4672 no 2_555
H5 C2 3.2998 no 2_555
H5 C3 3.1763 no 2_555
H5 C3 3.1149 no 8_555
H5 C4 3.2827 no 2_555
H5 C5 3.4782 no 2_555
H5 C6 3.5372 no 2_555
H5 C8 3.3010 no 3_554
H5 H1 3.0502 no 3_554
H5 H3 3.5582 no 2_555
H5 H3 3.4826 no 7_555
H5 H3 2.5029 no 8_555
H5 H4 3.5003 no 8_555
H5 H8B 2.7572 no 3_554
H5 H8C 3.5411 no 3_554
H6 Pt1 3.3979 no 2_555
H6 O1 2.8519 no 2_555
H6 N1 3.3923 no 2_555
H6 C1 3.0938 no 2_555
H6 C2 2.8753 no 2_555
H6 C3 3.3902 no 8_555
H6 C4 3.4193 no 8_555
H6 C7 3.2994 no 2_555
H6 H3 2.7344 no 8_555
H6 H4 2.8012 no 8_555
H6 H8B 3.4775 no 5_656
H7 Pt1 3.2853 no 2_555
H7 N1 3.2060 no 2_555
H7 N2 3.5214 no 2_555
H7 H1 3.2436 no 2_555
H7 H8A 3.2251 no 2_555
H7 H8A 3.2277 no 5_656
H7 H8B 3.5158 no 5_656
H8A Pt1 3.5457 no 2_545
H8A N1 2.8762 no 2_545
H8A N2 3.4183 no 2_545
H8A C1 3.2517 no 2_545
H8A C7 2.8765 no 2_545
H8A C8 3.2525 no 5_656
H8A H7 3.2251 no 2_545
H8A H7 3.2277 no 5_656
H8A H8A 2.9540 no 5_656
H8A H8C 2.7075 no 5_656
H8B C2 3.5732 no 6_556
H8B C3 3.4705 no 4_555
H8B C3 3.4584 no 6_556
H8B C4 3.1079 no 4_555
H8B H3 3.3973 no 4_555
H8B H3 3.5338 no 6_556
H8B H4 2.7633 no 4_555
H8B H5 2.7572 no 3_555
H8B H6 3.4775 no 5_656
H8B H7 3.5158 no 5_656
H8C Pt1 3.4233 no 2_555
H8C O1 2.6619 no 6_556
H8C C1 3.4774 no 6_556
H8C C2 2.8375 no 6_556
H8C C3 3.3218 no 6_556
H8C C8 3.4270 no 5_656
H8C H1 3.1062 no 2_555
H8C H3 3.4747 no 6_556
H8C H5 3.5411 no 3_555
H8C H8A 2.7075 no 5_656
H8C H8C 3.3252 no 5_656
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H1 O1 5_556 2.651(3) 0.80(3) 2.04(3) 133(3) no
N2 H1 N1 . 1.402(3) 0.80(3) 1.79(3) 49.1(18) no
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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Pt1 N1 N2 -179.36(15) no . . .
O1 Pt1 N1 C7 3.42(18) no . . .
N1 Pt1 O1 C2 -5.51(17) no . . .
O1 Pt1 N1 N2 -0.64(15) no . 5_556 5_556
O1 Pt1 N1 C7 176.58(18) no . 5_556 5_556
N1 Pt1 O1 C2 174.49(17) no 5_556 . .
O1 Pt1 N1 N2 0.64(15) no 5_556 . .
O1 Pt1 N1 C7 -176.58(18) no 5_556 . .
N1 Pt1 O1 C2 -174.49(17) no . 5_556 5_556
O1 Pt1 N1 N2 179.36(15) no 5_556 5_556 5_556
O1 Pt1 N1 C7 -3.42(18) no 5_556 5_556 5_556
N1 Pt1 O1 C2 5.51(17) no 5_556 5_556 5_556
Pt1 O1 C2 C1 3.7(3) no . . .
Pt1 O1 C2 C3 -177.20(13) no . . .
Pt1 N1 N2 C8 149.64(15) no . . .
Pt1 N1 C7 C1 0.5(4) no . . .
N2 N1 C7 C1 -176.6(2) no . . .
C7 N1 N2 C8 -33.0(3) no . . .
C2 C1 C6 C5 -0.0(4) no . . .
C6 C1 C2 O1 -179.1(2) no . . .
C6 C1 C2 C3 1.8(3) no . . .
C2 C1 C7 N1 -4.4(4) no . . .
C7 C1 C2 O1 2.0(4) no . . .
C7 C1 C2 C3 -177.1(2) no . . .
C6 C1 C7 N1 176.8(2) no . . .
C7 C1 C6 C5 178.9(2) no . . .
O1 C2 C3 C4 178.6(2) no . . .
C1 C2 C3 C4 -2.3(4) no . . .
C2 C3 C4 C5 0.9(4) no . . .
C3 C4 C5 C6 0.9(4) no . . .
C4 C5 C6 C1 -1.4(4) no . . .
