Solution-state mechanochromic luminescence of Pt(ii)-complexes displayed within micellar aromatic capsules.
Hashimoto, Yoshihisa; Katagiri, Yuri; Tanaka, Yuya; Yoshizawa, Michito; Chemical science 14 (2023) 14211–14216; doi:10.1039/d3sc04613c

data_1570361
_publ_section_title
;
 Solution-state mechanochromic luminescence of Pt(ii)-complexes displayed
 within micellar aromatic capsules.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              14211
_journal_page_last               14216
_journal_paper_doi               10.1039/d3sc04613c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '2(C25 H15 F3 N2 Pt), C2 H6 O S'
_chemical_formula_sum            'C52 H36 F6 N4 O Pt2 S'
_chemical_formula_weight         1269.09
_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
_audit_creation_date             2023-11-05
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-07 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.3630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.85760(10)
_cell_length_b                   32.2146(4)
_cell_length_c                   31.0202(3)
_cell_measurement_reflns_used    53954
_cell_measurement_temperature    93(3)
_cell_measurement_theta_max      76.6810
_cell_measurement_theta_min      2.7040
_cell_volume                     8843.90(17)
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.950
_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    -63.00 -31.00   0.50    0.11    -- -102.75  61.00  30.00   64
  2  \w    -61.00 -32.00   0.50    0.11    -- -102.75  61.00   0.00   58
  3  \w    -67.00 -42.00   0.50    0.11    -- -102.75  61.00 -30.00   50
  4  \w    -67.00 -36.00   0.50    0.11    -- -102.75  61.00 -90.00   62
  5  \w    -62.00 -31.00   0.50    0.11    -- -102.75  61.00-150.00   62
  6  \w    -27.00  25.00   0.50    0.05    --  -47.66  19.00 -90.00  104
  7  \w    -27.00  24.00   0.50    0.05    --  -47.66  19.00 -30.00  102
  8  \w    -25.00  23.00   0.50    0.05    --  -47.66  19.00  90.00   96
  9  \w     95.00 125.00   0.50    0.11    --  102.75  15.00 -90.00   60
 10  \w    145.00 175.00   0.50    0.11    --  102.75  15.00 -90.00   60
 11  \w    144.00 170.00   0.50    0.11    --  102.75  61.00-120.00   52
 12  \w     89.00 127.00   0.50    0.11    --  102.75  61.00-120.00   76
 13  \w     55.00 119.00   0.50    0.05    --   47.66 160.00 -46.00  128
 14  \w     84.00 158.00   0.50    0.11    --  102.75 117.00 162.00  148
 15  \w     38.00  75.00   0.50    0.11    --  102.75 -61.00  90.00   74
 16  \w     31.00 103.00   0.50    0.11    --  102.75 -77.00  90.00  144
 17  \w     67.00 101.00   0.50    0.11    --  102.75 -77.00  30.00   68
 18  \w     12.00  89.00   0.50    0.05    --   47.66-117.00  74.00  154
 19  \w     31.00 109.00   0.50    0.11    --  102.75-117.00  74.00  156
 20  \w     80.00 134.00   0.50    0.11    --  102.75-160.00 -77.00  108
 21  \w     36.00 116.00   0.50    0.05    --   47.66-160.00 -77.00  160
 22  \w   -117.00 -35.00   0.50    0.05    --  -47.66 -57.00 -30.00  164
 23  \w   -118.00 -51.00   0.50    0.05    --  -47.66-160.00 -77.00  134
 24  \w   -174.00 -79.00   0.50    0.11    -- -102.75-117.00  74.00  190
 25  \w   -173.00-105.00   0.50    0.11    -- -102.75 -61.00   0.00  136
 26  \w   -115.00 -31.00   0.50    0.05    --  -47.66 160.00 -46.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0823306000
_diffrn_orient_matrix_UB_12      -0.0225120000
_diffrn_orient_matrix_UB_13      -0.0379640000
_diffrn_orient_matrix_UB_21      -0.0197876000
_diffrn_orient_matrix_UB_22      0.0416502000
_diffrn_orient_matrix_UB_23      -0.0239969000
_diffrn_orient_matrix_UB_31      0.1520545000
_diffrn_orient_matrix_UB_32      -0.0067518000
_diffrn_orient_matrix_UB_33      -0.0213124000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            85698
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.006
_diffrn_reflns_theta_min         1.978
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.705
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       block
_exptl_crystal_F_000             4880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.666
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         17768
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.693
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+149.9269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16179
_reflns_number_total             17768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04613c2.cif
_cod_data_source_block           1c_red_revision
_cod_depositor_comments          'Adding full bibliography for 1570361.cif.'
_cod_database_code               1570361
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.569
_shelx_estimated_absorpt_t_min   0.252
_diffrn_oxdiff_digest_frames
;
011b7c68cf584c10bb34c69bdf4012ed55000549173
;
_diffrn_oxdiff_digest_hkl
;
01e9fdb1349d59793a687f2c1fd1d3a5c98318
;
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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,H,H,H) groups
2. Restrained distances
 S1-S2 = F2-F3
 2.13 with sigma of 0.04
 F3-F1
 2.13 with sigma of 0.04
 F1-F2
 2.13 with sigma of 0.04
 F2A-F1A
 2.13 with sigma of 0.04
 F2A-F3A
 2.13 with sigma of 0.04
 F1A-F3A
 2.13 with sigma of 0.04
 S2-O2 \\sim S2A-O2
 with sigma of 0.02
 S2-C100 \\sim S2A-C100
 with sigma of 0.02
 S2-C101 \\sim S2A-C101
 with sigma of 0.02
 S1-O1 \\sim S1A-O1
 with sigma of 0.02
 S1-C103 \\sim S1A-C103
 with sigma of 0.02
 S1-C102 \\sim S1A-C102
 with sigma of 0.02
 F2-C25 \\sim F2A-C25
 with sigma of 0.02
 F1-C25 \\sim F1A-C25
 with sigma of 0.02
 F3-C25 \\sim F3A-C25
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F3) \\sim Ueq, Uanis(F2) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(F3A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(F1A)=Sof(F3A)=Sof(F2A)=1-FVAR(1)
 Sof(F2)=Sof(F3)=Sof(F1)=FVAR(1)
 Sof(H7CA)=Sof(H8CA)=Sof(H9CA)=Sof(H9DA)=Sof(H0EA)=Sof(H1EA)=Sof(S2A)=1-FVAR(2)
 Sof(S2)=Sof(H4CA)=Sof(H5CA)=Sof(H6CA)=Sof(H6DA)=Sof(H7DA)=Sof(H8DA)=FVAR(2)
 Sof(H1CA)=Sof(H2CA)=Sof(H3CA)=Sof(H3DA)=Sof(H4DA)=Sof(H5DA)=Sof(S1A)=1-FVAR(3)
 Sof(S1)=Sof(H8BA)=Sof(H9BA)=Sof(H0CA)=Sof(H0DA)=Sof(H1DA)=Sof(H2DA)=FVAR(3)
5.a Me refined with riding coordinates:
 C103(H8BA,H9BA,H0CA), C103(H1CA,H2CA,H3CA), C100(H4CA,H5CA,H6CA), C100(H7CA,
 H8CA,H9CA), C102(H0DA,H1DA,H2DA), C102(H3DA,H4DA,H5DA), C101(H6DA,H7DA,H8DA),
 C101(H9DA,H0EA,H1EA)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H), C65(HA), C1(HB), C41(H41), C46(H46), C40(H40), C38(H38), C57(HC),
 C64(HD), C95(HE), C45(H45), C29(H29), C66(HF), C39(H39), C20(HG), C79(HH),
 C70(HI), C82(HJ), C3(HK), C77(HL), C63(HM), C49(H49), C24(HN), C96(HO),
 C59(HP), C27(H27), C58(HQ), C51(HR), C90(HS), C76(HT), C78(HU), C52(HV),
 C9(HW), C21(HX), C28(H28), C91(HY), C16(HZ), C74(H0AA), C98(H1AA), C88(H2AA),
 C7(H3AA), C71(H4AA), C83(H5AA), C4(H6AA), C23(H7AA), C15(H8AA), C73(H9AA),
 C48(H48), C8(H0BA), C33(H33), C34(H34), C32(H32), C53(H1BA), C84(H2BA),
 C26(H26), C14(H3BA), C112(H4BA), C89(H5BA), C13(H6BA), C54(H7BA)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.888
_oxdiff_exptl_absorpt_empirical_full_min 0.699