Structural and luminescence properties of acetamidinium- and imidazolium-based copper halides.
Petrov, Andrey A.; Chen, Luyi; Li, Mingming; Fateev, Sergey A.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3422–3427; doi:10.1039/d5dt02254a

data_7720311
_publ_section_title
;
 Structural and luminescence properties of acetamidinium- and
 imidazolium-based copper halides.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3422
_journal_page_last               3427
_journal_paper_doi               10.1039/d5dt02254a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Cu3 I6, 1.5(C6 H10 N4)'
_chemical_formula_sum            'C9 H15 Cu3 I6 N6'
_chemical_formula_weight         1159.29
_chemical_name_systematic        'Imidazolium iodocuprate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-24 deposited with the CCDC.	2025-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.810(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5159(7)
_cell_length_b                   14.1096(11)
_cell_length_c                   10.9304(8)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.42
_cell_volume                     1257.23(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_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  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2014'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Bruker PHOTON II area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28583
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.512
_diffrn_reflns_theta_min         1.946
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.887
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1390 before and 0.0693 after correction.
The Ratio of minimum to maximum transmission is 0.5290.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.062
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.00318(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3975
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+3.5236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2883
_reflns_number_total             3975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02254a2.cif
_cod_data_source_block           cxy2087_p21m
_cod_database_code               7720311
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.191
_shelx_estimated_absorpt_t_min   0.150
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N1-C6 = N4-C6 = N3-C3 = N2-C3
 1.33 with sigma of 0.02
 N1-C1 = N4-C2 = N3-C5 = N2-C4
 1.38 with sigma of 0.02
 C5-C4 = C2-C1
 1.35 with sigma of 0.02
 N1-N4 = N2-N3
 2.15 with sigma of 0.04
 C6-C1 = N1-C2 = C3-C5 = N3-C4
 2.2 with sigma of 0.04
 N4-C1 = C6-C2 = N2-C5 = C3-C4
 2.2 with sigma of 0.04
3. Restrained planarity
 N1, N4, C1, C2, C6
 with sigma of 0.1
 N2, N3, C3, C4, C5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1 \\sim N4 \\sim C1 \\sim C2 \\sim C6: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C1) = Uanis(C6)
Uanis(C2) = Uanis(N4)
5. Others
 Fixed Sof: N4(0.5) H4(0.5) C1(0.5) H1A(0.5) C2(0.5) H2(0.5) C6(0.5) H6(0.5)
6.a Riding coordinates:
 N1(H1)
6.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1A), C2(H2), C6(H6), N2(H2A), N3(H3), C3(H3A), C4(H4A), C5(H5)
;
_shelx_res_checksum              18057
_olex2_submission_special_instructions 'No special instructions were received'