#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:11:35 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303697 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/11/7251116.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_7251116
loop_
_publ_author_name
'Stubbs, Clare L.'
'Bryant, Mathew J.'
'Hatcher, Lauren E.'
'Raithby, Paul R.'
_publ_section_title
;
 Manipulating vapochromic or solvatochromic properties of platinum(ii)
 pincer complexes through ligand modifications
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7498
_journal_page_last               7513
_journal_paper_doi               10.1039/D5CE00747J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C19 H13 N3 O2 Pt S'
_chemical_formula_sum            'C19 H13 N3 O2 Pt S'
_chemical_formula_weight         542.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-26
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-30 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 136.167(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7842(8)
_cell_length_b                   22.6186(9)
_cell_length_c                   13.3599(14)
_cell_measurement_reflns_used    2323
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.7780
_cell_measurement_theta_min      3.1010
_cell_volume                     1629.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  33.00   1.00   10.00    --   13.66 -38.00  30.00   88
  2  ω     -5.00  83.00   1.00   10.00    --   13.66  38.00-150.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5570
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.844
_exptl_absorpt_coefficient_mu    8.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1032
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.612
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0175P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2451
_reflns_number_total             3155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00747j2.cif
_cod_data_source_block           s17prr181
_cod_depositor_comments
'Adding full bibliography for 7251116--7251118.cif.'
_cod_original_cell_volume        1629.1(5)
_cod_database_code               7251116
_shelx_shelxl_version_number     2019/3
_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   0.506
_shelx_estimated_absorpt_t_min   0.218
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C16(H16), C13(H13), C15(H15), C1(H1), C4(H4), C3(H3),
 C2(H2), C14(H14)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_olex2_exptl_crystal_mounting_method Cryoloop
_olex2_submission_original_sample_id s17prr181
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.73414(6) 0.52728(2) 0.44600(3) 0.01827(11) Uani 1 1 d . . . . .
S1 S 0.6288(4) 0.69633(9) 0.1800(2) 0.0286(5) Uani 1 1 d . . . . .
C7 C 0.6808(13) 0.4046(3) 0.4682(8) 0.0166(17) Uani 1 1 d . . . . .
C6 C 0.7544(14) 0.4590(3) 0.5381(9) 0.0167(17) Uani 1 1 d . . . . .
C11 C 0.8377(13) 0.4660(3) 0.6715(8) 0.0158(17) Uani 1 1 d . . . . .
N2 N 0.8607(11) 0.5660(3) 0.6269(7) 0.0166(14) Uani 1 1 d . . . . .
N1 N 0.6103(11) 0.4648(3) 0.2965(6) 0.0175(14) Uani 1 1 d . . . . .
O2 O 0.9321(10) 0.3159(2) 0.8791(6) 0.0232(13) Uani 1 1 d . . . . .
O1 O 0.6990(11) 0.2607(2) 0.6784(6) 0.0339(15) Uani 1 1 d . . . . .
C5 C 0.6018(13) 0.4085(3) 0.3305(8) 0.0185(17) Uani 1 1 d . . . . .
C8 C 0.6895(13) 0.3552(3) 0.5343(8) 0.0181(17) Uani 1 1 d . . . . .
H8 H 0.637688 0.317583 0.488710 0.022 Uiso 1 1 calc R U . . .
C10 C 0.8486(13) 0.4168(3) 0.7375(8) 0.0158(16) Uani 1 1 d . . . . .
H10 H 0.904841 0.420225 0.828240 0.019 Uiso 1 1 calc R U . . .
C9 C 0.7757(13) 0.3619(3) 0.6686(8) 0.0167(17) Uani 1 1 d . . . . .
C19 C 0.6688(13) 0.6408(3) 0.2738(8) 0.0159(17) Uani 1 1 d . . . . .
C16 C 0.9058(14) 0.6232(3) 0.6602(9) 0.0220(18) Uani 1 1 d . . . . .
H16 H 0.874442 0.649877 0.593504 0.026 Uiso 1 1 calc R U . . .
C12 C 0.8973(13) 0.5273(3) 0.7208(8) 0.0133(16) Uani 1 1 d . . . . .
C13 C 0.9839(14) 0.5482(3) 0.8463(8) 0.0180(18) Uani 1 1 d . . . . .
H13 H 1.007940 0.521507 0.910394 0.022 Uiso 1 1 calc R U . . .
C15 C 0.9962(15) 0.6456(3) 0.7871(9) 0.026(2) Uani 1 1 d . . . . .
H15 H 1.029319 0.686663 0.808248 0.031 Uiso 1 1 calc R U . . .
C1 C 0.5406(13) 0.4738(4) 0.1724(8) 0.0220(18) Uani 1 1 d . . . . .
H1 H 0.542849 0.512965 0.147806 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5313(13) 0.3624(3) 0.2410(8) 0.0198(18) Uani 1 1 d . . . . .
H4 H 0.528966 0.323429 0.266529 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4632(14) 0.3717(4) 0.1138(8) 0.025(2) Uani 1 1 d . . . . .
H3 H 0.416188 0.339592 0.052237 0.030 Uiso 1 1 calc R U . . .
N3 N 0.6983(12) 0.6021(3) 0.3394(7) 0.0245(16) Uani 1 1 d . . . . .
C2 C 0.4657(14) 0.4287(4) 0.0791(9) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.416147 0.436865 -0.008598 0.035 Uiso 1 1 calc R U . . .
C14 C 1.0371(15) 0.6070(3) 0.8821(9) 0.026(2) Uani 1 1 d . . . . .
H14 H 1.101124 0.620761 0.971005 0.031 Uiso 1 1 calc R U . . .
C17 C 0.7908(15) 0.3077(4) 0.7372(9) 0.0246(19) Uani 1 1 d . . . . .
C18 C 0.9877(17) 0.2645(3) 0.9626(9) 0.032(2) Uani 1 1 d . . . . .
H18A H 0.834969 0.242140 0.910508 0.048 Uiso 1 1 calc R U . . .
H18B H 1.058691 0.277075 1.056506 0.048 Uiso 1 1 calc R U . . .
H18C H 1.107158 0.239463 0.977322 0.048 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_publ_flag
C6 Pt1 N2 80.7(3) . . ?
C6 Pt1 N1 80.3(3) . . ?
C6 Pt1 N3 178.0(3) . . ?
N2 Pt1 N3 99.9(2) . . ?
N1 Pt1 N2 161.0(2) . . ?
N1 Pt1 N3 99.0(2) . . ?
C6 C7 C5 112.8(7) . . ?
C6 C7 C8 118.3(7) . . ?
C8 C7 C5 128.9(7) . . ?
C7 C6 Pt1 118.6(6) . . ?
C7 C6 C11 122.9(7) . . ?
C11 C6 Pt1 118.5(6) . . ?
C6 C11 C12 112.8(6) . . ?
C10 C11 C6 118.6(7) . . ?
C10 C11 C12 128.6(7) . . ?
C16 N2 Pt1 126.9(5) . . ?
C16 N2 C12 118.9(6) . . ?
C12 N2 Pt1 114.2(5) . . ?
C5 N1 Pt1 115.0(5) . . ?
C1 N1 Pt1 126.4(6) . . ?
C1 N1 C5 118.6(7) . . ?
C17 O2 C18 117.3(6) . . ?
N1 C5 C7 113.3(7) . . ?
C4 C5 C7 126.4(7) . . ?
C4 C5 N1 120.3(7) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(7) . . ?
C9 C8 H8 120.5 . . ?
C11 C10 H10 120.4 . . ?
C11 C10 C9 119.1(7) . . ?
C9 C10 H10 120.4 . . ?
C8 C9 C10 122.0(7) . . ?
C8 C9 C17 117.0(7) . . ?
C10 C9 C17 120.9(7) . . ?
N3 C19 S1 179.4(7) . . ?
N2 C16 H16 118.5 . . ?
N2 C16 C15 123.0(7) . . ?
C15 C16 H16 118.5 . . ?
N2 C12 C11 113.8(6) . . ?
C13 C12 C11 126.8(7) . . ?
C13 C12 N2 119.4(7) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(7) . . ?
C14 C13 H13 119.2 . . ?
C16 C15 H15 120.9 . . ?
C14 C15 C16 118.3(7) . . ?
C14 C15 H15 120.9 . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 122.7(8) . . ?
C2 C1 H1 118.6 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 121.0(8) . . ?
C3 C4 H4 119.5 . . ?
C4 C3 H3 121.0 . . ?
C2 C3 C4 118.1(8) . . ?
C2 C3 H3 121.0 . . ?
C19 N3 Pt1 175.8(7) . . ?
C1 C2 C3 119.3(7) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C13 C14 C15 118.9(8) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
O2 C17 C9 112.0(7) . . ?
O1 C17 O2 122.4(7) . . ?
O1 C17 C9 125.6(8) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C6 1.909(7) . ?
Pt1 N2 2.036(6) . ?
Pt1 N1 2.034(6) . ?
Pt1 N3 2.097(6) . ?
S1 C19 1.637(7) . ?
C7 C6 1.393(10) . ?
C7 C5 1.463(9) . ?
C7 C8 1.396(9) . ?
C6 C11 1.398(10) . ?
C11 C10 1.384(9) . ?
C11 C12 1.458(9) . ?
N2 C16 1.330(9) . ?
N2 C12 1.381(8) . ?
N1 C5 1.369(9) . ?
N1 C1 1.336(8) . ?
O2 C17 1.354(9) . ?
O2 C18 1.444(8) . ?
O1 C17 1.204(9) . ?
C5 C4 1.368(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.399(9) . ?
C9 C17 1.483(10) . ?
C19 N3 1.139(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(10) . ?
C12 C13 1.364(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.377(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.373(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(9) . ?
C3 H3 0.9500 . ?
C3 C2 1.376(10) . ?
C2 H2 0.9500 . ?
C14 H14 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 C6 C11 C10 178.9(5) . . . . ?
Pt1 C6 C11 C12 0.3(8) . . . . ?
Pt1 N2 C16 C15 -178.7(5) . . . . ?
Pt1 N2 C12 C11 0.0(7) . . . . ?
Pt1 N2 C12 C13 179.4(5) . . . . ?
Pt1 N1 C5 C7 0.9(8) . . . . ?
Pt1 N1 C5 C4 -177.3(5) . . . . ?
Pt1 N1 C1 C2 178.1(5) . . . . ?
C7 C6 C11 C10 0.2(11) . . . . ?
C7 C6 C11 C12 -178.4(6) . . . . ?
C7 C5 C4 C3 -179.1(7) . . . . ?
C7 C8 C9 C10 1.4(11) . . . . ?
C7 C8 C9 C17 -177.7(6) . . . . ?
C6 C7 C5 N1 -1.5(9) . . . . ?
C6 C7 C5 C4 176.6(7) . . . . ?
C6 C7 C8 C9 -1.2(10) . . . . ?
C6 C11 C10 C9 -0.1(10) . . . . ?
C6 C11 C12 N2 -0.2(9) . . . . ?
C6 C11 C12 C13 -179.6(7) . . . . ?
C11 C10 C9 C8 -0.7(11) . . . . ?
C11 C10 C9 C17 178.3(6) . . . . ?
C11 C12 C13 C14 179.0(7) . . . . ?
N2 C16 C15 C14 -1.2(12) . . . . ?
N2 C12 C13 C14 -0.4(11) . . . . ?
N1 C5 C4 C3 -1.1(11) . . . . ?
N1 C1 C2 C3 -0.5(12) . . . . ?
C5 C7 C6 Pt1 1.5(9) . . . . ?
C5 C7 C6 C11 -179.9(6) . . . . ?
C5 C7 C8 C9 179.2(7) . . . . ?
C5 N1 C1 C2 -1.4(11) . . . . ?
C5 C4 C3 C2 -0.8(11) . . . . ?
C8 C7 C6 Pt1 -178.2(5) . . . . ?
C8 C7 C6 C11 0.4(11) . . . . ?
C8 C7 C5 N1 178.2(7) . . . . ?
C8 C7 C5 C4 -3.7(13) . . . . ?
C8 C9 C17 O2 164.4(6) . . . . ?
C8 C9 C17 O1 -12.9(12) . . . . ?
C10 C11 C12 N2 -178.6(7) . . . . ?
C10 C11 C12 C13 2.0(12) . . . . ?
C10 C9 C17 O2 -14.7(10) . . . . ?
C10 C9 C17 O1 168.1(8) . . . . ?
C16 N2 C12 C11 179.0(6) . . . . ?
C16 N2 C12 C13 -1.5(10) . . . . ?
C16 C15 C14 C13 -0.8(11) . . . . ?
C12 C11 C10 C9 178.2(7) . . . . ?
C12 N2 C16 C15 2.3(11) . . . . ?
C12 C13 C14 C15 1.5(12) . . . . ?
C1 N1 C5 C7 -179.6(6) . . . . ?
C1 N1 C5 C4 2.2(10) . . . . ?
C4 C3 C2 C1 1.6(11) . . . . ?
C18 O2 C17 O1 5.1(11) . . . . ?
C18 O2 C17 C9 -172.3(6) . . . . ?
