Tuning the Mechanochromic Luminescence of BOPIM Complexes by Rational Introduction of Aromatic Substituents
Guo, Changxiang; Li, Mengwei; Yuan, Wei; Wang, Kai; Zou, Bo; Chen, Yulan; The Journal of Physical Chemistry C 121 (2017) 27009–; doi:10.1021/acs.jpcc.7b09667

data_1548291
_publ_section_title
;
 Tuning the Mechanochromic Luminescence of BOPIM Complexes by Rational
 Introduction of Aromatic Substituents
;
_journal_issue                   48
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              27009
_journal_paper_doi               10.1021/acs.jpcc.7b09667
_journal_volume                  121
_journal_year                    2017
_chemical_formula_moiety         'C16 H10 B F2 N3 S2'
_chemical_formula_sum            'C16 H10 B F2 N3 S2'
_chemical_formula_weight         357.20
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
????
;
_cell_angle_alpha                90
_cell_angle_beta                 101.357(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4685(14)
_cell_length_b                   12.8918(18)
_cell_length_c                   12.7084(19)
_cell_measurement_reflns_used    5193
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1520.9(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_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      113.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15081
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_min         3.160
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0555P)^2^+0.0484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2947
_reflns_number_total             3477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp7b09667_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1548290--1548291.cif.'
_cod_database_code               1548291
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.936
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2-C3 = C4-C5 = C2-C3' = C5'-C4'
 1.34 with sigma of 0.01
 C3-C4 = C3'-C5'
 1.46 with sigma of 0.01
 S1-C2 = S1-C5 = S1'-C2 = S1'-C4'
 1.72 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C3 \\sim S1 \\sim C3' \\sim S1' \\sim C4 \\sim C5 \\sim C4' \\sim C5': within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C3') \\sim Ueq, Uanis(S1')
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4') \\sim Ueq,
Uanis(C5') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(S1')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(H5')=1-FVAR(1)
 Sof(S1)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C3'(H3'), C4'(H4'), C5'(H5'), C8(H8), C9(H9),
 C10(H10), C13(H13), C14(H14), C15(H15), C16(H16)
;
_shelx_res_checksum              52330
_shelx_hkl_checksum              8482
_olex2_submission_special_instructions 'No special instructions were received'