#------------------------------------------------------------------------------
#$Date: 2025-08-06 01:08:45 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301603 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/91/7719114.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_7719114
loop_
_publ_author_name
'Wang, Yihao'
'Yan, Zhengguang'
'Li, Chen'
'Du, Yiping'
'Xiao, Jiawen'
_publ_section_title
;
 Efficient single-phase tunable dual-color emission copper(I)
 scintillators for X-ray imaging.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11732
_journal_page_last               11742
_journal_paper_doi               10.1039/d5dt01122a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Cl5 Cu2, Cl, 4(C4 H10 N O), H2 O'
_chemical_formula_sum            'C16 H42 Cl6 Cu2 N4 O5'
_chemical_formula_weight         710.31
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2lc549
_audit_creation_date             2025-05-30
_audit_creation_method
;FinalCif V138 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-07-01 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.956(6)
_cell_angle_beta                 104.126(6)
_cell_angle_gamma                104.264(6)
_cell_formula_units_Z            1
_cell_length_a                   6.6459(4)
_cell_length_b                   11.1395(8)
_cell_length_c                   11.3357(7)
_cell_measurement_reflns_used    3795
_cell_measurement_temperature    293.70(16)
_cell_measurement_theta_max      25.1570
_cell_measurement_theta_min      3.6010
_cell_volume                     742.16(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.70(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  30.00   1.00    6.00    --  -10.04 -99.00-120.00   45
  2  ω    -43.00  21.00   1.00    6.00    --  -10.04  77.00 150.00   64
  3  ω    -15.00  30.00   1.00    6.00    --  -10.04 -99.00  30.00   45
  4  ω    -38.00  63.00   1.00    6.00    --  -10.04  57.00 -90.00  101
  5  ω    -35.00  64.00   1.00    6.00    --  -10.04  38.00  30.00   99
  6  ω    -35.00  64.00   1.00    6.00    --  -10.04  38.00  90.00   99
  7  ω    -42.00  23.00   1.00    6.00    --  -10.04 -77.00  90.00   65
  8  ω    -15.00  10.00   1.00    6.00    --  -10.04 -99.00-180.00   25
  9  ω    -84.00  14.00   1.00    6.00    --  -10.04 -38.00 -60.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0734323000
_diffrn_orient_matrix_UB_12      0.0287752000
_diffrn_orient_matrix_UB_13      -0.0288736000
_diffrn_orient_matrix_UB_21      -0.0124589000
_diffrn_orient_matrix_UB_22      0.0618252000
_diffrn_orient_matrix_UB_23      0.0259478000
_diffrn_orient_matrix_UB_31      0.0897045000
_diffrn_orient_matrix_UB_32      0.0149977000
_diffrn_orient_matrix_UB_33      0.0565261000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11204
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.349
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       block
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.055(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0789
_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/[σ²(Fo²)+(0.0677P)²+5.5722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2081
_reflns_number_total             2598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01122a3.cif
_cod_data_source_block           3_auto
_cod_depositor_comments
'Adding full bibliography for 7719113--7719115.cif.'
_cod_original_cell_volume        742.16(9)
_cod_database_code               7719114
_diffrn_oxdiff_ac3_digest_hkl    41a9e5cb90ca5a0ccfb4a5e1b2572c608cfdfd
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: Cl4(0.125) Cl5(0.375) O3(0.5) H3C(0.5) H3D(0.5)
 Fixed X: O3(0.86609)
 Fixed Y: O3(0.475435)
 Fixed Z: O3(1.02597)
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C1(H1C,H1D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), N2(H2C,H2D),
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.970
_oxdiff_exptl_absorpt_empirical_full_min 0.366
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.810
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
Cu1 Cu 0.1053(2) 0.41554(13) 0.47784(13) 0.0621(6) Uani 1 1 d . . . . .
Cl1 Cl 0.0730(4) 0.5038(2) 0.6805(2) 0.0508(6) Uani 1 1 d . . . . .
Cl2 Cl 0.0077(3) 0.1892(2) 0.3903(2) 0.0478(6) Uani 1 1 d . . . . .
Cl3 Cl 0.500000 0.500000 0.500000 0.0415(7) Uani 1 2 d S . P . .
Cl4 Cl 0.555(3) 0.4686(13) 0.841(2) 0.034(3) Uani 0.125 1 d . . P A -2
Cl5 Cl 0.6258(11) 0.4768(5) 0.9168(7) 0.0387(13) Uani 0.375 1 d . . P B -1
O1 O 0.7128(11) 0.9034(6) 1.0049(6) 0.0613(18) Uani 1 1 d . . . . .
N1 N 0.7307(13) 0.7069(7) 0.7949(7) 0.0504(19) Uani 1 1 d . . . . .
H1A H 0.663988 0.630897 0.802528 0.061 Uiso 1 1 calc R U . . .
H1B H 0.775368 0.688956 0.726383 0.061 Uiso 1 1 calc R U . . .
C1 C 0.5184(15) 0.8242(9) 0.8999(9) 0.050(2) Uani 1 1 d . . . . .
H1C H 0.417596 0.873536 0.889816 0.060 Uiso 1 1 calc R U . . .
H1D H 0.447431 0.747045 0.917926 0.060 Uiso 1 1 calc R U . . .
C2 C 0.5702(15) 0.7812(9) 0.7748(8) 0.050(2) Uani 1 1 d . . . . .
H2A H 0.436582 0.724975 0.704213 0.060 Uiso 1 1 calc R U . . .
H2B H 0.634149 0.857503 0.753413 0.060 Uiso 1 1 calc R U . . .
C3 C 0.9249(15) 0.7857(10) 0.9133(10) 0.058(2) Uani 1 1 d . . . . .
H3A H 1.015792 0.732073 0.930672 0.069 Uiso 1 1 calc R U . . .
H3B H 1.012337 0.860713 0.898788 0.069 Uiso 1 1 calc R U . . .
C4 C 0.8570(17) 0.8315(11) 1.0240(10) 0.067(3) Uani 1 1 d . . . . .
H4A H 0.785788 0.756057 1.044406 0.080 Uiso 1 1 calc R U . . .
H4B H 0.986642 0.886424 1.097844 0.080 Uiso 1 1 calc R U . . .
O2 O 0.6516(11) 0.0798(6) 0.7017(6) 0.0556(16) Uani 1 1 d . . . . .
N2 N 0.4332(12) 0.2484(7) 0.6248(8) 0.0522(19) Uani 1 1 d . . . . .
H2C H 0.328945 0.257709 0.565088 0.063 Uiso 1 1 calc R U . . .
H2D H 0.497698 0.325015 0.689307 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5075(17) 0.1198(10) 0.7627(10) 0.060(3) Uani 1 1 d . . . . .
H5A H 0.590097 0.198798 0.837222 0.072 Uiso 1 1 calc R U . . .
H5B H 0.440407 0.051524 0.793203 0.072 Uiso 1 1 calc R U . . .
C6 C 0.3320(16) 0.1466(11) 0.6739(11) 0.060(3) Uani 1 1 d . . . . .
H6A H 0.242079 0.066483 0.602141 0.072 Uiso 1 1 calc R U . . .
H6B H 0.238155 0.176674 0.719648 0.072 Uiso 1 1 calc R U . . .
C7 C 0.5970(15) 0.2139(9) 0.5682(8) 0.051(2) Uani 1 1 d . . . . .
H7A H 0.674695 0.287495 0.547750 0.061 Uiso 1 1 calc R U . . .
H7B H 0.523650 0.139201 0.488706 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7568(15) 0.1805(10) 0.6615(10) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.858201 0.152642 0.621045 0.068 Uiso 1 1 calc R U . . .
H8B H 0.841377 0.258620 0.736553 0.068 Uiso 1 1 calc R U . . .
O3 O 0.866090 0.475435 1.025970 0.102(6) Uani 0.5 1 d . . P C -2
H3C H 0.737880 0.477420 1.022820 0.152 Uiso 0.5 1 d R U P C -2
H3D H 0.927270 0.482030 1.103600 0.152 Uiso 0.5 1 d R U P C -2
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
Cl1 Cu1 Cu1 55.23(7) 2_566 2_566 ?
Cl1 Cu1 Cu1 57.40(7) . 2_566 ?
Cl1 Cu1 Cl1 112.62(7) . 2_566 ?
Cl1 Cu1 Cl3 107.29(7) . . ?
Cl1 Cu1 Cl3 103.80(7) 2_566 . ?
Cl2 Cu1 Cu1 135.73(10) . 2_566 ?
Cl2 Cu1 Cl1 117.95(10) . . ?
Cl2 Cu1 Cl1 109.13(9) . 2_566 ?
Cl2 Cu1 Cl3 104.77(7) . . ?
Cl3 Cu1 Cu1 118.83(8) . 2_566 ?
Cu1 Cl1 Cu1 67.38(7) . 2_566 ?
Cu1 Cl3 Cu1 180.0 2_666 . ?
C4 O1 C1 110.2(7) . . ?
H1A N1 H1B 108.1 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C3 N1 H1A 109.5 . . ?
C3 N1 H1B 109.5 . . ?
C3 N1 C2 110.8(7) . . ?
O1 C1 H1C 109.5 . . ?
O1 C1 H1D 109.5 . . ?
O1 C1 C2 110.9(7) . . ?
H1C C1 H1D 108.0 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
N1 C2 C1 108.0(7) . . ?
N1 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 N1 111.1(8) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
O1 C4 C3 113.6(8) . . ?
O1 C4 H4A 108.8 . . ?
O1 C4 H4B 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C5 O2 C8 109.8(7) . . ?
H2C N2 H2D 108.0 . . ?
C6 N2 H2C 109.3 . . ?
C6 N2 H2D 109.3 . . ?
C7 N2 H2C 109.3 . . ?
C7 N2 H2D 109.3 . . ?
C7 N2 C6 111.6(7) . . ?
O2 C5 H5A 109.2 . . ?
O2 C5 H5B 109.2 . . ?
O2 C5 C6 111.8(8) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N2 C6 C5 109.5(8) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
N2 C7 C8 110.0(7) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
O2 C8 C7 112.3(7) . . ?
O2 C8 H8A 109.1 . . ?
O2 C8 H8B 109.2 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
H3C O3 H3D 104.5 . . ?
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
Cu1 Cu1 2.628(2) 2_566 ?
Cu1 Cl1 2.399(3) 2_566 ?
Cu1 Cl1 2.339(3) . ?
Cu1 Cl2 2.314(2) . ?
Cu1 Cl3 2.4835(13) . ?
O1 C1 1.417(11) . ?
O1 C4 1.405(13) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C2 1.513(12) . ?
N1 C3 1.492(12) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.526(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.449(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O2 C5 1.403(12) . ?
O2 C8 1.410(11) . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 C6 1.476(12) . ?
N2 C7 1.470(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.489(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.494(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O3 H3C 0.8501 . ?
O3 H3D 0.8499 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A Cl4 0.89 1.98 2.859(17) 171.6 . yes
N1 H1A Cl5 0.89 2.40 3.222(9) 152.8 . yes
N1 H1B Cl2 0.89 2.56 3.289(8) 139.3 2_666 yes
N1 H1B Cl3 0.89 2.72 3.258(7) 120.2 . yes
N2 H2C Cl2 0.89 2.33 3.163(8) 156.3 . yes
N2 H2D Cl4 0.89 1.90 2.763(18) 161.8 . yes
N2 H2D Cl5 0.89 2.49 3.324(10) 156.2 . yes
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
O1 C1 C2 N1 58.1(9) . . . . ?
N1 C3 C4 O1 -55.3(12) . . . . ?
C1 O1 C4 C3 60.3(11) . . . . ?
C2 N1 C3 C4 51.6(11) . . . . ?
C3 N1 C2 C1 -52.6(9) . . . . ?
C4 O1 C1 C2 -61.5(10) . . . . ?
O2 C5 C6 N2 -57.6(11) . . . . ?
N2 C7 C8 O2 55.3(11) . . . . ?
C5 O2 C8 C7 -60.0(11) . . . . ?
C6 N2 C7 C8 -51.5(10) . . . . ?
C7 N2 C6 C5 52.6(11) . . . . ?
C8 O2 C5 C6 61.2(11) . . . . ?
