Distinct Mechanoresponsive Luminescence, Thermochromism, Vapochromism, and Chlorine Gas Sensing by a Solid-State Organic Emitter.
Adak, Anirban; Panda, Tamas; Raveendran, Anju; Bejoymohandas, Kochan Sathyaseelan; Asha, K. S.; Prakasham, A. P.; Mukhopadhyay, Balaram; Panda, Manas K.; ACS omega 3 (2018) 5291–5300; doi:10.1021/acsomega.8b00250

data_4515968
_publ_section_title
;
 Distinct Mechanoresponsive Luminescence, Thermochromism, Vapochromism,
 and Chlorine Gas Sensing by a Solid-State Organic Emitter.
;
_journal_issue                   5
_journal_name_full               'ACS omega'
_journal_page_first              5291
_journal_page_last               5300
_journal_paper_doi               10.1021/acsomega.8b00250
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C27 H18 F2 N2'
_chemical_formula_weight         408.43
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                84.9870(10)
_cell_angle_beta                 82.0610(10)
_cell_angle_gamma                79.0350(10)
_cell_formula_units_Z            6
_cell_length_a                   9.8032(2)
_cell_length_b                   10.2942(3)
_cell_length_c                   32.2199(8)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      2.16
_cell_volume                     3155.30(14)
_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 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_min       -42
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
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_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         0.639
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_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
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_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1529
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_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^)+(0.0650P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1686
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_reflns_number_gt                6287
_reflns_number_total             15538
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1O_acetone
_cod_database_code               4515968
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_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              53615
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