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_7707534
_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, C H2 Cl2'
_chemical_formula_sum            'C24 H22 Cl3 F N2 Pt'
_chemical_formula_weight         658.87
_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             2019-03-20
_audit_creation_method
;
FinalCif V69 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-05-12 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                96.097(8)
_cell_angle_beta                 100.086(6)
_cell_angle_gamma                92.237(7)
_cell_formula_units_Z            2
_cell_length_a                   7.1424(5)
_cell_length_b                   9.1357(9)
_cell_length_c                   18.4824(14)
_cell_measurement_reflns_used    3164
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.5360
_cell_measurement_theta_min      2.9630
_cell_volume                     1178.59(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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, 2018)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -19.00  82.00   1.00    4.00    --   10.97  77.00 120.00  101
  2  \w     -6.00  81.00   1.00    4.00    --   10.97  77.00-120.00   87
  3  \w     38.00  63.00   1.00    4.00    --  -12.76  77.00-150.00   25
  4  \w    -41.00  59.00   1.00    4.00    --  -12.76  77.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0431726000
_diffrn_orient_matrix_UB_12      -0.0562264000
_diffrn_orient_matrix_UB_13      -0.0280689000
_diffrn_orient_matrix_UB_21      -0.0306973000
_diffrn_orient_matrix_UB_22      0.0542506000
_diffrn_orient_matrix_UB_23      -0.0234843000
_diffrn_orient_matrix_UB_31      0.0860419000
_diffrn_orient_matrix_UB_32      -0.0034471000
_diffrn_orient_matrix_UB_33      -0.0141469000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8968
_diffrn_reflns_point_group_measured_fraction_full 0.691
_diffrn_reflns_point_group_measured_fraction_max 0.691
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.394
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_refine_diff_density_max         2.259
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.254
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8968
_refine_ls_number_restraints     622
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0792
_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^)+(0.1726P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2332
_reflns_Friedel_coverage         0.384
_reflns_Friedel_fraction_full    0.383
_reflns_Friedel_fraction_max     0.383
_reflns_number_gt                6979
_reflns_number_total             8968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00848j2.cif
_cod_data_source_block           AD5_twin1_hklf5
_cod_depositor_comments
'Adding full bibliography for 7707532--7707536.cif.'
_cod_database_code               7707534
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.413
_cell_oxdiff_length_a            7.1424(5)
_cell_oxdiff_length_b            9.1357(9)
_cell_oxdiff_length_c            18.4824(14)
_cell_oxdiff_angle_alpha         96.097(8)
_cell_oxdiff_angle_beta          100.086(6)
_cell_oxdiff_angle_gamma         92.237(7)
_cell_oxdiff_volume              1178.59(17)
_cell_oxdiff_measurement_reflns_used 3163
_oxdiff_exptl_absorpt_empirical_full_min 0.593
_oxdiff_exptl_absorpt_empirical_full_max 6.183
_oxdiff_exptl_absorpt_empirical_details
;

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'Pt1 C1 H1 N1'
_shelx_res_checksum              8440
_shelx_hkl_checksum              47320