Cation–anion interaction directed dual-mode switchable mechanochromic luminescence
Li, Gaocan; Xu, Yangyang; Kong, Qunshou; Zhuang, Weihua; Wang, Yunbing; Journal of Materials Chemistry C 5 (2017) 8527–; doi:10.1039/C7TC02497E

data_7236840
_publ_section_title
;
 Cation--anion interaction directed dual-mode switchable mechanochromic
 luminescence
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8527
_journal_paper_doi               10.1039/C7TC02497E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C33 H40 P, 2(F3 P0.5)'
_chemical_formula_sum            'C33 H40 F6 P2'
_chemical_formula_weight         612.59
_chemical_name_systematic        'TPMP PF6'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-07-14 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3848(5)
_cell_length_b                   18.6400(5)
_cell_length_c                   16.7392(4)
_cell_measurement_reflns_used    5531
_cell_measurement_temperature    133.84(10)
_cell_measurement_theta_max      71.4760
_cell_measurement_theta_min      5.1420
_cell_volume                     6048.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      133.84(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
  1 omega    0.00   26.00   1.0000    4.7750
omega____ theta____ kappa____ phi______ frames
    -       36.2921   94.0000  -22.7492 26

  2 omega    7.00  108.00   1.0000    4.7750
omega____ theta____ kappa____ phi______ frames
    -       36.2921   19.0000 -120.0000 101

  3 omega   23.00   90.00   1.0000    4.7750
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000   30.0000 67

  4 omega   23.00   90.00   1.0000    4.7750
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000   90.0000 67

  5 omega   20.00  104.00   1.0000    4.7750
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000   90.0000 84

  6 omega  125.00  178.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 53

  7 omega   39.00  107.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 68

  8 omega   61.00   97.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 36

  9 omega   42.00   68.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 26

 10 omega   60.00   89.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 29

 11 omega   48.00   89.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 41

 12 omega   38.00   83.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 45

 13 omega   59.00   95.00   1.0000   19.1050
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0350495000
_diffrn_orient_matrix_UB_12      0.0557706000
_diffrn_orient_matrix_UB_13      0.0545635000
_diffrn_orient_matrix_UB_21      -0.0668942000
_diffrn_orient_matrix_UB_22      0.0446605000
_diffrn_orient_matrix_UB_23      0.0009150000
_diffrn_orient_matrix_UB_31      -0.0248588000
_diffrn_orient_matrix_UB_32      -0.0414964000
_diffrn_orient_matrix_UB_33      0.0740931000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18498
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.600
_diffrn_reflns_theta_min         4.562
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.759
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.759
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.1403
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4052
_refine_ls_wR_factor_ref         0.4326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4316
_reflns_number_total             5901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc02497e2.cif
_cod_data_source_block           sczx-lgc-140-100k
_cod_database_code               7236840
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00R(H00C,H00D), C00V(H00E,H00F), C00X(H00I,H00J), C00Y(H00K,
 H00L), C00Z(H00Q,H00R), C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F),
 C013(H01G,H01H)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00G(H00G), C00H(H00H), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W)
2.c Idealised Me refined as rotating group:
 C014(H01I,H01J,H01K), C015(H01L,H01M,H01N), C016(H01O,H01P,H01Q)
;
_shelx_res_checksum              38470
_shelx_hkl_checksum              44235
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-13
_olex2_submission_special_instructions 'No special instructions were received'