Modulating supramolecular Pt⋯Pt interactions and π-π stacking for high-contrast mechanochromic and vapochromic materials.
Du, Xianchao; Liu, Xiang; Liu, Qianyun; Zong, Luyi; Xing, Xiaojing; Cheng, Xinfeng; Qiu, Dongfang; Yuan, Mao-Sen; Chemical communications (Cambridge, England) 61 (2025) 14657–14660; doi:10.1039/d5cc04142b

data_1575489
_publ_section_title
;
 Modulating supramolecular Pt&#x22ef;Pt interactions and &#x3c0;-&#x3c0;
 stacking for high-contrast mechanochromic and vapochromic materials.
;
_journal_issue                   76
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14657
_journal_page_last               14660
_journal_paper_doi               10.1039/d5cc04142b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C35 H45 Cl N5 Pt, F6 P, C H2 Cl2'
_chemical_formula_sum            'C36 H47 Cl3 F6 N5 P Pt'
_chemical_formula_weight         996.19
_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             2024-03-14
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-15 deposited with the CCDC.	2025-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.0120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9342(3)
_cell_length_b                   15.3376(4)
_cell_length_c                   37.3733(9)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.340
_cell_measurement_theta_min      2.434
_cell_volume                     7888.7(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            61257
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         1.988
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.863
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0974 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.6299.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         16058
_refine_ls_number_restraints     999
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+30.3069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12488
_reflns_number_total             16058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04142b2.cif
_cod_data_source_block           314yptpf6_0m
_cod_depositor_comments          'Adding full bibliography for 1575489.cif.'
_cod_database_code               1575489
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.830
_shelx_estimated_absorpt_t_min   0.595
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1
 1.54 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) H61A(0.5) H61B(0.5) H61C(0.5)
 H61D(0.5) C2(0.5) H2A(0.5) H2B(0.5) C70(0.5) H70A(0.5) H70B(0.5) C71(0.5)
 H71A(0.5) H71B(0.5) C72(0.5) H72A(0.5) H72B(0.5) C73(0.5) H73A(0.5) H73B(0.5)
 H73C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C42(H42A,H42B), C8(H8A,H8B), C28(H28A,H28B), C29(H29A,H29B),
 C57(H57A,H57B), C43(H43A,H43B), C9(H9A,H9B), C58(H58A,H58B), C59(H59A,H59B),
 C10(H10A,H10B), C30(H30A,H30B), C44(H44A,H44B), C14(H14A,H14B), C69(H69A,H69B),
  C31(H31A,H31B), C48(H48A,H48B), C47(H47A,H47B), C60(H60A,H60B), C45(H45A,
 H45B), C12(H12A,H12B), C32(H32A,H32B), C11(H11A,H11B), C46(H46A,H46B),
 C61(H61A,H61B), C61(H61C,H61D), C33(H33A,H33B), C2(H2A,H2B), C68(H68A,H68B),
 C34(H34A,H34B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C37(H37), C4(H4), C75(H75), C67(H67), C40(H40), C19(H19), C5(H5),
 C52(H52), C27(H27), C55(H55), C17(H17), C64(H64), C38(H38), C24(H24), C18(H18),
  C53(H53), C26(H26), C25(H25), C39(H39), C66(H66), C65(H65)
6.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C1(H1A,H1B,H1C), C13(H13A,H13B,H13C), C35(H35A,H35B,
 H35C), C73(H73A,H73B,H73C)
;
_olex2_submission_special_instructions 'No special instructions were received'