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_7234829
_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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                104.363(7)
_cell_angle_beta                 99.942(7)
_cell_angle_gamma                99.426(7)
_cell_formula_units_Z            2
_cell_length_a                   9.714(2)
_cell_length_b                   10.007(2)
_cell_length_c                   13.415(3)
_cell_measurement_reflns_used    8088
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      55.06
_cell_measurement_theta_min      6.06
_cell_volume                     1214.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  goniometer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11188
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.031
_exptl_absorpt_coefficient_mu    2.623
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_description       equiaxed
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.054
_refine_diff_density_min         -2.616
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0810
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2198
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4020
_reflns_number_total             5505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-5314.cif
_cod_data_source_block           3
_cod_original_cell_volume        1214.8(5)
_cod_database_code               7234829
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.779
_shelx_res_checksum              63128