Delayed luminescence guided enhanced circularly polarized emission in atomically precise copper nanoclusters.
Dutta, Camelia; Maniappan, Sonia; Kumar, Jatish; Chemical science 14 (2023) 5593–5601; doi:10.1039/d3sc00686g

data_1568958
_publ_section_title
;
 Delayed luminescence guided enhanced circularly polarized emission in
 atomically precise copper nanoclusters.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5593
_journal_page_last               5601
_journal_paper_doi               10.1039/d3sc00686g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C2.5 H4 Cu2.5 I2 N0.5 O1.5 S'
_chemical_formula_sum            'C2.5 H4 Cu2.5 I2 N0.5 O1.5 S'
_chemical_formula_weight         509.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-01-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-10 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                92.42(3)
_cell_angle_beta                 92.42(3)
_cell_angle_gamma                118.10
_cell_formula_units_Z            2
_cell_length_a                   7.155(7)
_cell_length_b                   7.155(7)
_cell_length_c                   12.562(18)
_cell_measurement_reflns_used    1873
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.555
_cell_measurement_theta_min      3.236
_cell_volume                     565.4(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2326
_diffrn_reflns_av_unetI/netI     0.3267
_diffrn_reflns_Laue_measured_fraction_full 0.924
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4597
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        24.389
_diffrn_reflns_theta_max         24.389
_diffrn_reflns_theta_min         3.236
_exptl_absorpt_coefficient_mu    10.269
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.2064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1729 before and 0.1100 after correction.
The Ratio of minimum to maximum transmission is 0.2769.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    2.994
_exptl_crystal_description       plate
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.464
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      2.441
_refine_ls_R_factor_all          0.2766
_refine_ls_R_factor_gt           0.1417
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3482
_refine_ls_wR_factor_ref         0.4197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                663
_reflns_number_total             1734
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00686g2.cif
_cod_data_source_block           mo_lcys_0ma_sq
_cod_depositor_comments
'Adding full bibliography for 1568957--1568958.cif.'
_cod_original_formula_sum        'C2.50 H4 Cu2.50 I2 N0.50 O1.50 S'
_cod_database_code               1568958
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.551(11)
 0.449(11)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
3. Restrained distances
 C34-C4
 1.5 with sigma of 0.02
 C61-C34
 1.5 with sigma of 0.02
 C61-O1
 1.4 with sigma of 0.0001
 C34-S3
 2.4 with sigma of 0.02
 C61-C4
 2.2 with sigma of 0.02
 C4-C61
 2.5 with sigma of 0.02
 C34-O1
 2.3 with sigma of 0.02
 C34-C61
 1.3 with sigma of 0.02
 S3-C34
 2.6 with sigma of 0.02
 N12-O53
 4 with sigma of 0.02
 S3-N12
 3 with sigma of 0.02
 O53-N12
 3 with sigma of 0.02
 C34-N12
 1.3 with sigma of 0.02
 Cu5_$1-C4
 2 with sigma of 0.02
 C4-Cu5_$1
 4 with sigma of 0.02
 N12-I1_$2
 3 with sigma of 0.02
 O53-O53_$3
 2 with sigma of 0.02
 N12-I6_$4
 2.6 with sigma of 0.02
 C61-O53
 1.5 with sigma of 0.02
 O1-O53
 2.2 with sigma of 0.02
 O1-C61
 1.35 with sigma of 0.02
 H4A-N12
 2.3 with sigma of 0.02
 N12-H4A
 2.2 with sigma of 0.02
 H4A-C4
 1.28 with sigma of 0.02
 C4-H4A
 1.11 with sigma of 0.02
 H4A-C34
 1.6 with sigma of 0.02
 C34-H4A
 2 with sigma of 0.02
 C34-H34
 1 with sigma of 0.02
 H34-C34
 1 with sigma of 0.02
 H34-C4
 2 with sigma of 0.02
 H4B-C4
 1.3 with sigma of 0.02
 H4A-H4B
 2 with sigma of 0.02
4. Rigid bond restraints
 Cu2, S3, C4, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O53
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C34
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 I1, I6
 with sigma for 1-2 distances of 0.1 and sigma for 1-3 distances of 0.1
 I1, Cu5
 with sigma for 1-2 distances of 0.1 and sigma for 1-3 distances of 0.1
5. Uiso/Uaniso restraints and constraints
N12 \\sim C4 \\sim C34: within 2A with sigma of 0.0001 and sigma for terminal
atoms of 0.0002 within 2A
C34: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Cu2 \\sim C4 \\sim C34: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
O53: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
C34 \\sim H34: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C4 \\sim H4B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
I1 \\sim Cu5: within 2A with sigma of 0.1 and sigma for terminal atoms of 0.2
within 2A
I1 \\sim I6: within 2A with sigma of 0.1 and sigma for terminal atoms of 0.2
within 2A
Uanis(N12) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(Cu2)
\\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O53) = Uanis(C61) = Uanis(O1)
Uanis(N12) = Uanis(O53)
Uanis(Cu1) = Uanis(S3)
6. Others
 Fixed Sof: C34(0.5) N12(0.5) H12A(0.5) H12B(0.5) O1(0.5)
7.a X=CH2 refined with riding coordinates:
 N12(H12A,H12B)
;
_shelx_res_checksum              23245
_shelx_hkl_checksum              92688
_shelx_fab_checksum              23943
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'