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_7236839
_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, Br'
_chemical_formula_sum            'C33 H40 Br P'
_chemical_formula_weight         547.53
_chemical_name_systematic        lgc-107
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2017-05-31 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.079(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0756(10)
_cell_length_b                   9.2768(5)
_cell_length_c                   19.0097(10)
_cell_measurement_reflns_used    2603
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.1430
_cell_measurement_theta_min      3.2550
_cell_volume                     3175.1(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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.8303
_diffrn_measurement_details
;
  1 omega    0.00   36.40   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000 -150.0000 52

  2 omega   13.00   77.40   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   77.0000    0.0000 92

  3 omega   46.00   81.00   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   77.0000  -90.0000 50

  4 omega   -5.00   77.60   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   77.0000   90.0000 118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0336242000
_diffrn_orient_matrix_UB_12      0.0088482000
_diffrn_orient_matrix_UB_13      0.0161283000
_diffrn_orient_matrix_UB_21      -0.0204976000
_diffrn_orient_matrix_UB_22      -0.0191196000
_diffrn_orient_matrix_UB_23      -0.0321942000
_diffrn_orient_matrix_UB_31      0.0012855000
_diffrn_orient_matrix_UB_32      -0.0734969000
_diffrn_orient_matrix_UB_33      0.0103161000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14212
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.074
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79078
_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_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6471
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1078P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2783
_reflns_number_total             6471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc02497e2.cif
_cod_data_source_block           161109_s1_lgc
_cod_database_code               7236839
_chemical_oxdiff_formula         c12h12n2o3p1br1
_shelx_estimated_absorpt_t_max   0.685
_shelx_estimated_absorpt_t_min   0.612
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14A-C15A
 1.4 with sigma of 0.02
 C6A-C7A = C6A-C5A = C6A-C20A = C20A-C10A = C10A-C9A = C9A-C8A = C8A-C7A
 1.4 with sigma of 0.02
 C14A-C15A = C14A-C20A = C14A-C13A = C13A-C12A = C12A-C11A = C11A-C10A = C10A-
 C20A
 1.4 with sigma of 0.02
 C21-C2 = C21-C2A
 1.5 with sigma of 0.02
 C14-C15 = C14-C20 = C14-C13 = C13-C12 = C12-C11 = C11-C10 = C10-C20
 1.4 with sigma of 0.02
 C6-C7 = C6-C5 = C6-C20 = C20-C10 = C10-C9 = C9-C8 = C8-C7
 1.4 with sigma of 0.02
 C2A-C18A
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) = Uanis(C17A)
Uanis(C16) = Uanis(C16A)
Uanis(C15) = Uanis(C15A)
Uanis(C4) = Uanis(C4A)
Uanis(C1) = Uanis(C1A)
Uanis(C18) = Uanis(C18A)
Uanis(C19) = Uanis(C19A)
Uanis(C5) = Uanis(C5A)
Uanis(C3) = Uanis(C3A)
Uanis(C2) = Uanis(C2A)
Uanis(C6) = Uanis(C6A)
Uanis(C7) = Uanis(C7A)
Uanis(C8) = Uanis(C8A)
Uanis(C20) = Uanis(C20A)
Uanis(C10) = Uanis(C10A)
Uanis(C9) = Uanis(C9A)
Uanis(C14) = Uanis(C14A)
Uanis(C13) = Uanis(C13A)
Uanis(C12) = Uanis(C12A)
Uanis(C11) = Uanis(C11A)
4. Others
 Sof(H21C)=Sof(H21D)=Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=
 Sof(C14A)=Sof(C15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18A)=Sof(C19A)=Sof(C20A)=1-FVAR(1)
 Sof(H21A)=Sof(H21B)=Sof(C1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(C11)=
 Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(C20)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C21(H21C,H21D), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B),
 C31(H31A,H31B), C32(H32A,H32B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C3A(H3A), C4A(H4A), C7A(H7A), C8A(H8A), C9A(H9A),
  C11A(H11A), C12A(H12A), C13A(H13A), C16A(H16A), C17A(H17A), C18A(H18A)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'