Mechanically triggered fluorescence/phosphorescence switching in the excimers of planar trinuclear copper(i) pyrazolate complexes.
Xiao, Qiong; Zheng, Ji; Li, Mian; Zhan, Shun-Ze; Wang, Jun-Hao; Li, Dan; Inorganic chemistry 53 (2014) 11604–11615; doi:10.1021/ic5016687

data_4341383
_publ_section_title
;
 Mechanically triggered fluorescence/phosphorescence switching in the
 excimers of planar trinuclear copper(i) pyrazolate complexes.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11604
_journal_page_last               11615
_journal_paper_doi               10.1021/ic5016687
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C39 H39 Cu3 N6 O6'
_chemical_formula_sum            'C39 H39 Cu3 N6 O6'
_chemical_formula_weight         878.38
_space_group_IT_number           14
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_formula_units_Z            8
_cell_length_a                   37.929(5)
_cell_length_b                   9.3308(9)
_cell_length_c                   23.607(2)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2538
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1867
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_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -34
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42083
_diffrn_reflns_theta_full        25.00
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_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  0.8427
_exptl_absorpt_correction_T_min  0.8179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.13
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14234
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_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.2757
_refine_ls_R_factor_gt           0.1064
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+18.6595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2158
_refine_ls_wR_factor_ref         0.2958
_reflns_number_gt                5070
_reflns_number_total             14234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5016687_si_002.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 4341381--4341384.cif.'
_cod_original_cell_volume        8107.6(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4341383