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_1557144
_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         'C25 H28 N O4 P'
_chemical_formula_sum            'C25 H28 N O4 P'
_chemical_formula_weight         437.45
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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_audit_block_doi                 10.5517/ccdc.csd.cc247b7z
_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                90
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_cell_angle_gamma                90
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_cell_length_b                   9.9974(5)
_cell_length_c                   17.4578(8)
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_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      66.64
_cell_measurement_theta_min      3.52
_cell_volume                     4387.8(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.654
_diffrn_reflns_theta_max         66.654
_diffrn_reflns_theta_min         3.516
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_correction_T_min  0.7302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX3'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
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_exptl_crystal_size_mid          0.180
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_refine_diff_density_max         0.339
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+5.1097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3764
_reflns_number_total             3865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9pp00457b2.cif
_cod_data_source_block           AP2
_cod_depositor_comments
'Adding full bibliography for 1557143--1557145.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557144
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.841
_shelx_res_checksum              69752