Manipulating vapochromic or solvatochromic properties of platinum(ii) pincer complexes through ligand modifications
Stubbs, Clare L.; Bryant, Mathew J.; Hatcher, Lauren E.; Raithby, Paul R.; CrystEngComm 27 (2025) 7498–7513; doi:10.1039/D5CE00747J

data_7251117
_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 O3 Pt'
_chemical_formula_sum            'C19 H13 N3 O3 Pt'
_chemical_formula_weight         526.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                64.988(5)
_cell_angle_beta                 88.479(4)
_cell_angle_gamma                72.764(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2737(4)
_cell_length_b                   10.8511(5)
_cell_length_c                   11.9475(7)
_cell_measurement_reflns_used    5779
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.9290
_cell_measurement_theta_min      3.7500
_cell_volume                     810.85(9)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.3795
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      8.00  63.00   1.00   10.00    --  -10.53  57.00  90.00   55
  2  \w    -35.00  64.00   1.00   10.00    --  -10.53  37.00-120.00   99
  3  \w     -2.00  53.00   1.00   10.00    --   11.70 -99.00-180.00   55
  4  \w     -2.00  53.00   1.00   10.00    --   11.70 -99.00 -30.00   55
  5  \w    -76.00  10.00   1.00   10.00    --  -10.53 -37.00  60.00   86
  6  \w    -85.00  14.00   1.00   10.00    --  -10.53 -37.00 150.00   99
  7  \w    -87.00  18.00   1.00   10.00    --  -10.53 -77.00 -30.00  105
  8  \w    -87.00 -33.00   1.00   10.00    --  -10.53 155.00 -22.45   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12218
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         3.454
_exptl_absorpt_coefficient_mu    8.678
_exptl_absorpt_correction_T_max  0.04020
_exptl_absorpt_correction_T_min  0.01807
_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    2.156
_exptl_crystal_description       Needle
_exptl_crystal_F_000             500
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/acetone'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.653
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0273
_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/[\s^2^(Fo^2^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3044
_reflns_number_total             3297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00747j2.cif
_cod_data_source_block           2_nco
_cod_depositor_comments
'Adding full bibliography for 7251116--7251118.cif.'
_cod_original_cell_volume        810.85(8)
_cod_database_code               7251117
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.477
_shelx_estimated_absorpt_t_min   0.251
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C16(H16), C1(H1), C15(H15), C8(H8), C13(H13), C4(H4), C2(H2),
 C3(H3), C14(H14)
1.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_shelx_res_checksum              13889
_olex2_exptl_crystal_mounting_method Cryoloop
_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
;