Structural modifications to platinum(II) pincer complexes resulting in changes in their vapochromic and solvatochromic properties.
Bryant, Mathew J.; Fuertes, Sara; Hatcher, Lauren E.; Thomas, Lynne H.; Raithby, Paul R.; Faraday discussions 244 (2023) 411–433; doi:10.1039/d3fd00025g

data_1568459
_publ_section_title
;
 Structural modifications to platinum(II) pincer complexes resulting in
 changes in their vapochromic and solvatochromic properties.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              411
_journal_page_last               433
_journal_paper_doi               10.1039/d3fd00025g
_journal_volume                  244
_journal_year                    2023
_chemical_formula_moiety         'C20 H15 N3 O2 Pt, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C20.5 H16 Cl N3 O2 Pt'
_chemical_formula_weight         566.90
_chemical_name_systematic
;
Cyano[acetyl 3,5-di(2-pyridyl)phenyl]platinum 
;
_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     direct
_audit_creation_date             2023-01-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-29 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                87.882(2)
_cell_angle_beta                 85.973(2)
_cell_angle_gamma                83.861(2)
_cell_formula_units_Z            4
_cell_length_a                   7.2730(2)
_cell_length_b                   11.5993(2)
_cell_length_c                   21.8397(4)
_cell_measurement_reflns_used    12299
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.4850
_cell_measurement_theta_min      4.3810
_cell_volume                     1826.54(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2002  (Burla et al.,  2007)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21583
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         71.920
_diffrn_reflns_theta_min         4.393
_exptl_absorpt_coefficient_mu    15.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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    2.062
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.181
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         5670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0479
_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/[\s^2^(Fo^2^)+(0.0985P)^2^+1.2338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5178
_reflns_number_total             5670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3fd00025g2.cif
_cod_data_source_block           3_yellow
_cod_depositor_comments
;
Adding full bibliography for 1568457--1568459.cif.

2025-06-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C41 H32 Cl2 N6 O4 Pt2'
_cod_original_formula_weight         1133.80
_cod_original_formula_moiety         '2(C20 H15 N3 O2 Pt), C H2 Cl2'
_cod_original_formula_units_Z            2
_cod_database_code               1568459
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.313
_shelx_estimated_absorpt_t_min   0.171
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C22(H22A,H22B), C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C25(H25), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
;
_shelx_res_checksum              72011
_olex2_exptl_crystal_mounting_method 'Mounted in oil'
_olex2_submission_original_sample_id 3_yellow
_olex2_submission_special_instructions 'No special instructions were received'