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_7251118
_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         '2(C20 H16 N2 O4 Pt), 5(H2 O)'
_chemical_formula_sum            'C40 H42 N4 O13 Pt2'
_chemical_formula_weight         1176.95
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_audit_update_record
;
2025-05-30 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                73.209(4)
_cell_angle_beta                 84.553(3)
_cell_angle_gamma                80.933(3)
_cell_formula_units_Z            2
_cell_length_a                   7.08014(16)
_cell_length_b                   15.7289(7)
_cell_length_c                   18.5245(7)
_cell_measurement_reflns_used    16806
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.336
_cell_measurement_theta_min      3.339
_cell_volume                     1947.64(13)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'SuperNova Diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16806
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.336
_diffrn_reflns_theta_min         3.339
_exptl_absorpt_coefficient_mu    7.248
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.60359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_description       needle
_exptl_crystal_F_000             1140
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water/acetone'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.695
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         8944
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0177P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0778
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6950
_reflns_number_total             8944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00747j2.cif
_cod_data_source_block           s15prr141
_cod_depositor_comments
'Adding full bibliography for 7251116--7251118.cif.'
_cod_original_cell_volume        1947.65(13)
_cod_database_code               7251118
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.531
_shelx_estimated_absorpt_t_min   0.264
_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, All Pt(H,H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 O9-H9A = O9-H9B = O10-H10A = O10-H10B
 0.98 with sigma of 0.02
 O11-H11A = O11-H11B = O12-H12A = O12-H12B
 0.98 with sigma of 0.02
 O13-H13A = O13-H13B
 0.98 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C24(H24), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
  C35(H35), C36(H36), C37(H37), C38(H38)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,H40C)
;
_shelx_res_checksum              99077
_olex2_exptl_crystal_mounting_method Cryoloop
_olex2_submission_special_instructions 'No special instructions were received'