Novel ultrabright luminescent copper nanoclusters and application in light-emitting devices.
Huang, Qiu-Qin; Hu, Mei-Yue; Li, Yan-Li; Chen, Nan-Nan; Li, Yi; Wei, Qiao-Hua; Fu, FengFu; Chemical communications (Cambridge, England) 57 (2021) 9890–9893; doi:10.1039/d1cc03799d

data_7128899
_publ_section_title
;
 Novel ultrabright luminescent copper nanoclusters and application in
 light-emitting devices.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9890
_journal_page_last               9893
_journal_paper_doi               10.1039/d1cc03799d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C70 H60 Cl5 Cu4 N4 O4 P4'
_chemical_formula_weight         1576.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2021-05-31 deposited with the CCDC.	2021-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                72.082(3)
_cell_angle_beta                 84.734(3)
_cell_angle_gamma                88.356(3)
_cell_formula_units_Z            2
_cell_length_a                   14.0903(5)
_cell_length_b                   14.7705(4)
_cell_length_c                   17.8312(7)
_cell_measurement_reflns_used    12239
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7600
_cell_measurement_theta_min      2.4050
_cell_volume                     3516.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.3a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25450
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91784
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1602
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    contr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         11869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0793P)^2^+0.2635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                9673
_reflns_number_total             11869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1cc03799d2.cif
_cod_data_source_block           w
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128899--7128900.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7128899