#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:10:26 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/89/1568958.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568958
loop_
_publ_author_name
'Dutta, Camelia'
'Maniappan, Sonia'
'Kumar, Jatish'
_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       'φ and ω 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 λ/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/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/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 > 2σ(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
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S 0.775(3) 0.760(3) 0.3917(14) 0.0546(18) Uani 1 1 d D U . A 1
Cu1 Cu 0.4824(18) 0.8023(18) 0.4397(10) 0.0546(18) Uani 1 1 d . . . A 1
Cu5 Cu 0.1849(19) 0.507(2) 0.555(2) 0.170(11) Uani 1 1 d . U . A 1
I1 I 0.5327(12) 0.8793(11) 0.6547(7) 0.089(3) Uani 1 1 d . U . A 1
I6 I 0.1340(9) 0.4655(8) 0.3581(8) 0.078(3) Uani 1 1 d . . . A 1
Cu2 Cu 1.000000 1.000000 0.500000 0.0746(18) Uani 1 2 d S U P . .
C4 C 0.740(10) 0.712(9) 0.2614(18) 0.0763(13) Uani 1 1 d D U . . .
C34 C 0.882(5) 0.627(7) 0.2276(17) 0.0763(13) Uani 0.5 1 d D U P A .
C61 C 0.8254(6) 0.5473(9) 0.1189(9) 0.0763(13) Uani 1 1 d D U . . .
O53 O 0.8448(19) 0.448(6) 0.009(2) 0.0763(13) Uani 1 1 d D . . . .
N12 N 1.087(4) 0.741(3) 0.2486(17) 0.0763(13) Uani 0.5 1 d D U P . .
H12A H 1.174143 0.761335 0.197667 0.092 Uiso 0.5 1 calc R U P A .
H12B H 1.138274 0.797228 0.313823 0.092 Uiso 0.5 1 calc R U P . .
O1 O 0.6486(6) 0.5693(9) 0.0843(10) 0.0763(13) Uani 0.5 1 d D U P A 1
H4A H 0.852(10) 0.860(13) 0.213(13) 0.01(11) Uiso 1 1 d D . . . .
H34 H 0.86(5) 0.51(5) 0.27(3) 0.0763(14) Uiso 1 1 d D U . . .
H4B H 0.55(2) 0.63(6) 0.21(3) 0.0763(14) Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu5 S3 Cu1 120.5(8) 2_666 . ?
Cu2 S3 Cu1 96.3(8) . . ?
Cu2 S3 Cu5 98.8(10) . 2_666 ?
C4 S3 Cu1 104.6(18) . . ?
C4 S3 Cu5 102.6(12) . 2_666 ?
C4 S3 Cu2 136(2) . . ?
S3 Cu1 Cu1 124.3(8) . 2_676 ?
S3 Cu1 Cu5 119.2(8) . . ?
S3 Cu1 I1 111.8(7) . 2_676 ?
S3 Cu1 I1 105.6(7) . . ?
S3 Cu1 I6 107.7(6) . . ?
Cu5 Cu1 Cu1 98.0(6) . 2_676 ?
I1 Cu1 Cu1 56.2(4) 2_676 2_676 ?
I1 Cu1 Cu1 54.6(4) . 2_676 ?
I1 Cu1 Cu5 63.1(5) . . ?
I1 Cu1 Cu5 128.4(6) 2_676 . ?
I1 Cu1 I1 110.7(5) 2_676 . ?
I6 Cu1 Cu1 127.8(6) . 2_676 ?
I6 Cu1 Cu5 54.9(6) . . ?
I6 Cu1 I1 103.2(5) . 2_676 ?
I6 Cu1 I1 117.8(4) . . ?
S3 Cu5 Cu1 120.2(8) 2_666 . ?
S3 Cu5 Cu5 127.9(9) 2_666 2_566 ?
S3 Cu5 I1 106.2(9) 2_666 . ?
S3 Cu5 I6 107.6(9) 2_666 . ?
S3 Cu5 I6 112.9(10) 2_666 2_566 ?
Cu1 Cu5 Cu5 97.3(11) . 2_566 ?
Cu1 Cu5 I1 58.3(3) . . ?
I1 Cu5 Cu5 124.8(7) . 2_566 ?
I6 Cu5 Cu1 126.2(7) 2_566 . ?
I6 Cu5 Cu1 61.0(6) . . ?
I6 Cu5 Cu5 58.6(10) . 2_566 ?
I6 Cu5 Cu5 52.7(5) 2_566 2_566 ?
I6 Cu5 I1 119.0(7) . . ?
I6 Cu5 I1 99.8(7) 2_566 . ?
I6 Cu5 I6 111.4(7) . 2_566 ?
Cu1 I1 Cu1 69.3(5) 2_676 . ?
Cu1 I1 Cu5 58.7(5) . . ?
Cu1 I1 Cu5 104.9(6) 2_676 . ?
Cu1 I6 Cu5 105.5(5) . 2_566 ?
Cu5 I6 Cu1 64.1(3) . . ?
Cu5 I6 Cu5 68.6(7) . 2_566 ?
S3 Cu2 S3 180.0(11) 2_776 . ?
S3 C4 H4A 114(10) . . ?
S3 C4 H4B 122(10) . . ?
C34 C4 S3 108(2) . . ?
C34 C4 H4A 83.7(14) . . ?
C34 C4 H4B 116(10) . . ?
H4A C4 H4B 106(2) . . ?
C4 C34 H34 106(2) . . ?
C61 C34 C4 108.7(15) . . ?
C61 C34 H34 110(10) . . ?
N12 C34 C4 119(4) . . ?
N12 C34 C61 113.2(19) . . ?
N12 C34 H34 98(10) . . ?
C34 C61 O53 156.5(13) . . ?
O1 C61 C34 108.3(11) . . ?
O1 C61 O53 95.2(11) . . ?
C34 N12 H12A 120.0 . . ?
C34 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S3 Cu1 2.35(2) . ?
S3 Cu5 2.18(3) 2_666 ?
S3 Cu2 2.099(18) . ?
S3 C4 1.64(3) . ?
Cu1 Cu1 3.05(2) 2_676 ?
Cu1 Cu5 2.720(16) . ?
Cu1 I1 2.708(13) . ?
Cu1 I1 2.656(15) 2_676 ?
Cu1 I6 2.644(11) . ?
Cu5 Cu5 2.90(4) 2_566 ?
Cu5 I1 2.839(17) . ?
Cu5 I6 2.47(3) . ?
Cu5 I6 2.655(18) 2_566 ?
C4 C34 1.48(2) . ?
C4 H4A 1.196(16) . ?
C4 H4B 1.30(2) . ?
C34 C61 1.423(13) . ?
C34 N12 1.31(2) . ?
C34 H34 1.000(16) . ?
C61 O53 1.561(16) . ?
C61 O1 1.4000(12) . ?
N12 H12A 0.8800 . ?
N12 H12B 0.8800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S3 C4 C34 C61 169(3) . . . . ?
S3 C4 C34 N12 -59(5) . . . . ?
Cu1 S3 C4 C34 -165(4) . . . . ?
Cu5 S3 C4 C34 -38(4) 2_666 . . . ?
Cu2 S3 C4 C34 79(4) . . . . ?
C4 C34 C61 O53 175(5) . . . . ?
C4 C34 C61 O1 -3(4) . . . . ?
N12 C34 C61 O53 40(8) . . . . ?
N12 C34 C61 O1 -138(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.042 -0.030 0.000 289 364 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.551(11)
2 0.449(11)
