Multicolor Organometallic Mechanophores for Polymer Imaging Driven by Exciplex Level Interactions.
Filonenko, Georgy A.; Sun, Dapeng; Weber, Manuela; Müller, Christian; Pidko, Evgeny A.; Journal of the American Chemical Society 141 (2019) 9687–9692; doi:10.1021/jacs.9b04121

data_4127430
_publ_contact_author
;
      Prof. Dr.Christian M\"uller
      Freie Universit\"at Berlin
      Institut f\"ur Chemie und Biochemie
      Anorganische Chemie      
      Fabeckstr. 34-36
      14195 Berlin
      Germany
;
_publ_section_title
;
 Multicolor Organometallic Mechanophores for Polymer Imaging Driven by
 Exciplex Level Interactions.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9687
_journal_page_last               9692
_journal_paper_doi               10.1021/jacs.9b04121
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C55 H68 B Cu N6'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         25.739
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.215
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_exptl_crystal_size_mid          0.240
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_refine_ls_number_reflns         9255
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_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0240P)^2^+1.6290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             9255
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           GFE603_6green_a
_cod_database_code               4127430
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              68296
_shelx_hkl_checksum              81853