Aggregation-induced emissive copper(i) complexes for living cell imaging.
Xin, Xue-Lian; Chen, Min; Ai, Yu-Bo; Yang, Feng-Lei; Li, Xiu-Ling; Li, Fuyou; Inorganic chemistry 53 (2014) 2922–2931; doi:10.1021/ic402685u

data_4337618
_publ_section_title
;
 Aggregation-induced emissive copper(i) complexes for living cell imaging.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2922
_journal_page_last               2931
_journal_paper_doi               10.1021/ic402685u
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C86 H78 Br4 Cl2 Cu2 N6 O8 P4'
_chemical_formula_weight         1965.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.01(4)
_cell_angle_beta                 73.85(3)
_cell_angle_gamma                86.53(4)
_cell_formula_units_Z            1
_cell_length_a                   10.112(11)
_cell_length_b                   13.012(14)
_cell_length_c                   17.237(18)
_cell_measurement_temperature    296(2)
_cell_volume                     2151(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1805
_diffrn_reflns_av_sigmaI/netI    0.2176
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24413
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5918
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7501
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.2256
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0652P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                2609
_reflns_number_total             7501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402685u_si_004.cif
_cod_data_source_block           Cu-3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337618