Photophysical studies for Cu(i)-based halides: broad excitation bands and highly efficient single-component warm white-light-emitting diodes.
Zhou, Shuigen; Chen, Yihao; Li, Kailei; Liu, Xiaowei; Zhang, Ting; Shen, Wei; Li, Ming; Zhou, Lei; He, Rongxing; Chemical science 14 (2023) 5415–5424; doi:10.1039/d3sc01762a

data_1569004
_publ_section_title
;
 Photophysical studies for Cu(i)-based halides: broad excitation bands and
 highly efficient single-component warm white-light-emitting diodes.
;
_journal_issue                   20
_journal_name_full               'Chemical science'
_journal_page_first              5415
_journal_page_last               5424
_journal_paper_doi               10.1039/d3sc01762a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '0.5(Cu4 I6), 3(O2 P), 2(C6 H10 N2)'
_chemical_formula_sum            'C12 H20 Cu2 I3 N4 O6 P3'
_chemical_formula_weight         917.01
_space_group_crystal_system      tetragonal
_space_group_IT_number           83
_space_group_name_Hall           '-P 4'
_space_group_name_H-M_alt        'P 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-04 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8592(5)
_cell_length_b                   13.8592(5)
_cell_length_c                   13.1579(7)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.59
_cell_volume                     2527.34(19)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.10-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19202
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.599
_diffrn_reflns_theta_min         2.134
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.572
_exptl_absorpt_correction_T_max  0.0289
_exptl_absorpt_correction_T_min  0.0076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1420 before and 0.1004 after correction.
The Ratio of minimum to maximum transmission is 0.2630.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.410
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_refine_diff_density_max         4.695
_refine_diff_density_min         -4.076
_refine_diff_density_rms         0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3007
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.1364
_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^)+(0.1043P)^2^+273.9444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3418
_refine_ls_wR_factor_ref         0.3424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2905
_reflns_number_total             3007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01762a2.cif
_cod_data_source_block           230228lu_lgpz249134_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569003--1569005.cif.
;
_cod_original_cell_volume        2527.3(2)
_cod_database_code               1569004
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Cu1 \\sim Cu1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Cu2 \\sim Cu2A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C5 \\sim C6 \\sim C4 \\sim C6A \\sim C4A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C2 \\sim C1A \\sim C3 \\sim C3A \\sim C1: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(C1A)=Sof(H1AA)=Sof(C3A)=Sof(H3A)=1-FVAR(1)
 Sof(C3)=Sof(H3)=Sof(C1)=Sof(H1)=FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C4A)=Sof(H4A)=1-FVAR(2)
 Sof(C6)=Sof(H6)=Sof(C4)=Sof(H4)=FVAR(2)
 Fixed Sof: Cu2(0.25) Cu1(0.25) Cu1A(0.25) Cu2A(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C1A(H1AA), C4(H4), C3(H3), C3A(H3A), C1(H1), C6A(H6A), C4A(H4A)
4.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C)
;
_shelx_res_checksum              96901
_shelx_hkl_checksum              3292
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU