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_7707535
_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 ad
_chemical_formula_moiety         'C23 H20 Cl F N2 Pt'
_chemical_formula_sum            'C23 H20 Cl F N2 Pt'
_chemical_formula_weight         573.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                90
_cell_angle_beta                 99.525(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1917(7)
_cell_length_b                   18.1841(17)
_cell_length_c                   14.8761(14)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      56.79
_cell_measurement_theta_min      3.37
_cell_volume                     1918.6(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 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      193.01
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3962
_diffrn_reflns_point_group_measured_fraction_full 0.504
_diffrn_reflns_point_group_measured_fraction_max 0.495
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.299
_diffrn_reflns_theta_min         3.367
_exptl_absorpt_coefficient_mu    10.368
_exptl_absorpt_correction_T_max  0.3356
_exptl_absorpt_correction_T_min  0.1922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1616 before and 0.1306 after correction.
The Ratio of minimum to maximum transmission is 0.5727.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.508
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.227
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         3962
_refine_ls_number_restraints     553
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0697
_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^)+(0.1117P)^2^+10.7630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                3454
_reflns_number_total             3962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00848j2.cif
_cod_data_source_block           znz9005_0m_5
_cod_depositor_comments
'Adding full bibliography for 7707532--7707536.cif.'
_cod_database_code               7707535
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.424
_shelx_estimated_absorpt_t_min   0.424
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.592(3)
 0.408(3)
2. 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
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5.a Ternary CH refined with riding coordinates:
 C17(H17), C19(H19), C24(H24), C22(H22)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C23(H23A,H23B), C11(H11A,H11B), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C9(H9), C10(H10), C13(H13), C16(H16), C2(H2), C3(H3),
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              25545
_shelx_hkl_checksum              54871
_olex2_submission_special_instructions 'No special instructions were received'