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_1568957
_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         'C11 H24 Cu10 I8 N4 O4.333 S4'
_chemical_formula_sum            'C11 H24 Cu10 I8 N4 O4.33 S4'
_chemical_formula_weight         2060.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 95.859(12)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.373(3)
_cell_length_b                   12.555(4)
_cell_length_c                   12.999(5)
_cell_measurement_reflns_used    1205
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      3.15
_cell_volume                     1197.0(8)
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0805
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6218
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.065
_diffrn_reflns_theta_max         25.065
_diffrn_reflns_theta_min         3.151
_exptl_absorpt_coefficient_mu    9.702
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4594
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1192 before and 0.0760 after correction.
The Ratio of minimum to maximum transmission is 0.6165.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.858
_exptl_crystal_description       plate
_exptl_crystal_F_000             931
_refine_diff_density_max         2.801
_refine_diff_density_min         -1.910
_refine_diff_density_rms         0.401
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1939
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1185P)^2^+13.2650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.2021
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    0.808
_reflns_Friedel_fraction_max     0.807
_reflns_number_gt                1402
_reflns_number_total             1939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00686g2.cif
_cod_data_source_block           mo_dcys_chcl3_0ma_b
_cod_depositor_comments
'Adding full bibliography for 1568957--1568958.cif.'
_cod_original_cell_volume        1197.0(7)
_cod_database_code               1568957
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.44(15)
 0.56(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
3. Restrained distances
 O1-C7
 1.3 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(O3)
5. Others
 Fixed Sof: O1(0.75) C7(0.75) O3(0.33333)
6.a Ternary CH refined with riding coordinates:
 C00D(H00D)
6.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B)
6.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_shelx_res_checksum              64631
_shelx_hkl_checksum              6389
_shelx_fab_checksum              4317
_olex2_submission_special_instructions 'No special instructions were received'