Mechanochromic luminescence properties of fluoro-substituted pinene-containing cyclometalated platinum(II) complexes with multiple triplet excited states.
Yang, Qian-Ying; Zhang, Hua-Hong; Qi, Xiao-Wei; Sun, Shi-Shu; Zhang, Da-Shuai; Han, Li-Zhi; Zhang, Xiao-Peng; Shi, Zai-Feng; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8938–8946; doi:10.1039/d1dt00848j

data_7707536
_publ_section_title
;
 Mechanochromic luminescence properties of fluoro-substituted
 pinene-containing cyclometalated platinum(II) complexes with multiple
 triplet excited states.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8938
_journal_page_last               8946
_journal_paper_doi               10.1039/d1dt00848j
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         '0.938(C H Cl3), C23 H20 Cl F N2 Pt'
_chemical_formula_sum            'C23.94 H20.94 Cl3.81 F N2 Pt'
_chemical_formula_weight         685.86
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-05-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-12 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                74.719(6)
_cell_angle_beta                 77.334(6)
_cell_angle_gamma                89.414(6)
_cell_formula_units_Z            4
_cell_length_a                   9.3078(6)
_cell_length_b                   13.9840(10)
_cell_length_c                   20.3736(16)
_cell_measurement_reflns_used    3730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0480
_cell_measurement_theta_min      3.0120
_cell_volume                     2492.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.2087
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22310
_diffrn_reflns_point_group_measured_fraction_full 0.712
_diffrn_reflns_point_group_measured_fraction_max 0.557
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.762
_diffrn_reflns_theta_min         2.692
_exptl_absorpt_coefficient_mu    6.060
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72189
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.461
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.262
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         15837
_refine_ls_number_restraints     3656
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1528
_reflns_Friedel_coverage         0.358
_reflns_Friedel_fraction_full    0.431
_reflns_Friedel_fraction_max     0.294
_reflns_number_gt                8614
_reflns_number_total             15837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00848j2.cif
_cod_data_source_block           exp_1603_twin1_hklf4_sq
_cod_depositor_comments
'Adding full bibliography for 7707532--7707536.cif.'
_cod_database_code               7707536
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.93(2)
 0.07(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2A,H2B,H2C} of C2, {H19A,H19B,H19C} of C19, All C(H,H)
  groups
 At 1.5 times of:
  {H1A,H1B,H1C} of C1, {H20A,H20B,H20C} of C20, {H1A,H1B,H1C} of C1, {H2A,H2B,
  H2C} of C2, {H1A,H1B,H1C} of C1, {H2A,H2B,H2C} of C2
3. Restrained distances
 C5_1-C6_1
 1.54 with sigma of 0.01
 C12_3-C17_3
 1.54 with sigma of 0.01
 C15_4-C20_4
 1.54 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 3A
Uanis(C7_2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C3(0.75) H3(0.75) Cl7(0.75) Cl8(0.75) Cl9(0.75)
7.a Everything fixed:
 C8
7.b Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C17(H17), C22(H22), C20(H20), C21(H21),
 C20(H20), C21(H21), C25(H25), C22(H22)
7.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C11(H11A,H11B), C23(H23A,H23B), C19(H19A,
 H19B), C23(H23A,H23B), C11(H11A,H11B), C23(H23A,H23B)
7.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C13(H13), C16(H16), C1(H1), C2(H2), C3(H3), C4(H4), C3(H3),
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C7(H7), C6(H6),
 C9(H9), C14(H14), C4(H4), C3(H3), C8(H8), C5(H5), C3(H3), C4(H4), C5(H5),
 C7(H7), C9(H9), C10(H10), C16(H16), C19(H19)
7.e Fitted hexagon refined as free rotating group:
 C9(C10,C11,C12,C13,C14), N2(C15,C16,C17,C18,C19)
7.f Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C),
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              26275
_shelx_hkl_checksum              24934
_shelx_fab_checksum              1728
_olex2_submission_special_instructions 'No special instructions were received'