High contrast mechanochromic and thermochromic luminescence switching by a deep red emitting organic crystal
Panda, Manas K.; Ravi, Nayana; Asha, P.; Prakasham, A. P.; CrystEngComm 20 (2018) 6046–; doi:10.1039/C8CE00696B

data_7231031
_publ_section_title
;
 High contrast mechanochromic and thermochromic luminescence switching by
 a deep red emitting organic crystal
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6046
_journal_paper_doi               10.1039/C8CE00696B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C29 H18 F6 N2'
_chemical_formula_weight         508.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-29 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.409(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9164(6)
_cell_length_b                   16.6045(10)
_cell_length_c                   16.3908(11)
_cell_measurement_reflns_used    6232
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.33
_cell_volume                     2378.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23388
_diffrn_reflns_point_group_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_min         1.267
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.117
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 1971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9593
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1919P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.2874
_reflns_Friedel_coverage         0.572
_reflns_Friedel_fraction_full    0.721
_reflns_Friedel_fraction_max     0.609
_reflns_number_gt                6086
_reflns_number_total             9593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00696b2.cif
_cod_data_source_block           3FMFRed
_cod_depositor_comments          'Adding full bibliography for 7231031.cif.'
_cod_database_code               7231031
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.994
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              46006