Mechanofluorochromism of pyrene-derived amidophosphonates.
Hirai, Yuichi; Wrona-Piotrowicz, Anna; Zakrzewski, Janusz; Brosseau, Arnaud; Guillot, Régis; Métivier, Rémi; Allain, Clémence; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 19 (2020) 229–234; doi:10.1039/c9pp00457b

data_1557145
_publ_section_title
;
 Mechanofluorochromism of pyrene-derived amidophosphonates.
;
_journal_issue                   2
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              229
_journal_page_last               234
_journal_paper_doi               10.1039/c9pp00457b
_journal_volume                  19
_journal_year                    2020
_chemical_formula_moiety         'C28 H26 N O4 P'
_chemical_formula_sum            'C28 H26 N O4 P'
_chemical_formula_weight         471.47
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc247b80
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-20 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                110.2840(10)
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_cell_length_b                   10.2898(5)
_cell_length_c                   13.4571(6)
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_cell_measurement_temperature    100(1)
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_cell_measurement_theta_min      4.63
_cell_volume                     1179.90(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
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_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        66.716
_diffrn_reflns_theta_max         66.716
_diffrn_reflns_theta_min         3.755
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.8391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX3'
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4175
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_refine_ls_R_factor_all          0.0382
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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^)+(0.0493P)^2^+0.7975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4071
_reflns_number_total             4175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9pp00457b2.cif
_cod_data_source_block           AP3
_cod_depositor_comments
'Adding full bibliography for 1557143--1557145.cif.'
_cod_database_code               1557145
_shelx_estimated_absorpt_t_min   0.756
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