Modulation of sensitivity to mechanical stimulus in mechanofluorochromic properties by altering substituent positions in solid-state emissive diiodo boron diiminates
Madoka Yamaguchi; Shunichiro Ito; Amane Hirose; Kazuo Tanaka; Yoshiki Chujo; Journal of Materials Chemistry C 4 (2016) 5314–5319; doi:10.1039/C6TC01111J

data_7234830
_publ_section_title
;
 Modulation of sensitivity to mechanical stimulus in mechanofluorochromic
 properties by altering substituent positions in solid-state emissive
 diiodo boron diiminates
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5314
_journal_page_last               5319
_journal_paper_doi               10.1039/C6TC01111J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C27 H19 B F2 I2 N2 O0'
_chemical_formula_weight         674.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 94.901(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4834(8)
_cell_length_b                   20.9617(19)
_cell_length_c                   15.6517(15)
_cell_measurement_reflns_used    14352
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.84
_cell_measurement_theta_min      6.17
_cell_volume                     2446.2(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  goniometer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22048
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.451
_diffrn_reflns_theta_min         3.083
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       equiaxed
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4709
_reflns_number_total             5559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-5314.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234830
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.781
_shelx_res_checksum              96606