A solid state highly emissive Cu(i) metallacycle: promotion of cuprophilic interactions at the excited states.
El Sayed Moussa, M.; Evariste, S.; Wong, H.-L.; Le Bras, L.; Roiland, C.; Le Polles, L.; Le Guennic, B.; Costuas, K.; Yam, V. W.-W.; Lescop, C.; Chemical communications (Cambridge, England) 52 (2016) 11370–11373; doi:10.1039/c6cc06613e

data_7125066
_publ_section_title
;
 A solid state highly emissive Cu(i) metallacycle: promotion of
 cuprophilic interactions at the excited states.
;
_journal_issue                   76
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11370
_journal_page_last               11373
_journal_paper_doi               10.1039/c6cc06613e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C102 H88 Cl0 Cu4 F12 N2 P10'
_chemical_formula_sum            'C102 H88 Cl0 Cu4 F12 N2 P10'
_chemical_formula_weight         2133.60
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-13 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.733(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.023(3)
_cell_length_b                   20.778(5)
_cell_length_c                   19.191(4)
_cell_measurement_reflns_used    7181
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      22.86
_cell_measurement_theta_min      2.24
_cell_volume                     5494(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36667
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         11250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                7341
_reflns_number_total             11250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc06613e2.cif
_cod_data_source_block           sq
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7125066