#------------------------------------------------------------------------------
#$Date: 2026-02-25 00:57:51 +0100 (Wed 25 de Feb de 2026) $
#$Revision: 304610 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720310.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_7720310
loop_
_publ_author_name
'Petrov, Andrey A.'
'Chen, Luyi'
'Li, Mingming'
'Fateev, Sergey A.'
_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         '0.25(Cu4 I8), C2 H7 N2'
_chemical_formula_sum            'C2 H7 Cu I2 N2'
_chemical_formula_weight         376.44
_chemical_name_systematic        'Acetamidinium iodocuprate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-12-06
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3429(3)
_cell_length_b                   8.6068(4)
_cell_length_c                   14.8678(9)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.73
_cell_volume                     811.66(7)
_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      100.0(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ 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  0.0643
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22935
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.617
_diffrn_reflns_theta_min         2.735
_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    10.205
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0827 after correction.
The Ratio of minimum to maximum transmission is 0.7894.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.081
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.313
_refine_diff_density_min         -1.961
_refine_diff_density_rms         0.580
_refine_ls_extinction_coef       0.0036(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0166
_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/[σ²(Fo²)+(0.0042P)²+1.7677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0318
_refine_ls_wR_factor_ref         0.0320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                730
_reflns_number_total             746
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02254a2.cif
_cod_data_source_block           mo_cxy2081_0ma
_cod_database_code               7720310
_shelx_shelxl_version_number     2019/2
_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_max   0.292
_shelx_estimated_absorpt_t_min   0.223
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1C(0.25) H1E(0.25) H1D(0.25)
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C1(H1C,H1E,H1D)
;
_shelx_res_file
;
TITL mo_cxy2081_0ma_a.res in Immm
    mo_cxy2081_0ma.res
    created by SHELXL-2019/2 at 16:10:13 on 06-Dec-2024
CELL 0.71073 6.3429 8.6068 14.8678 90 90 90
ZERR 4 0.0003 0.0004 0.0009 0 0 0
LATT 2
SYMM +X,-Y,-Z
SYMM -X,+Y,-Z
SYMM -X,-Y,+Z
SFAC C H Cu I N
UNIT 8 28 4 8 8

L.S. 4
PLAN  1 0 0
SIZE 0.21 0.16 0.16
TEMP -173.15
CONF
HTAB
BOND $H
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\mo_cxy2081_0ma.hkl">
REM </olex2.extras>

WGHT    0.004200    1.767700
EXTI    0.003564
FVAR       0.28325
I1    4    1.000000    0.500000    0.636871    10.25000    0.01221    0.01276 =
         0.01314    0.00000    0.00000    0.00000
I2    4    0.500000    0.244899    0.500000    10.25000    0.01333    0.01066 =
         0.01609    0.00000    0.00000    0.00000
CU1   3    0.727581    0.500000    0.500000    10.25000    0.01789    0.01473 =
         0.01728    0.00000    0.00000    0.00000
N1    5    1.000000    0.867276    0.756672    10.50000    0.02345    0.01484 =
         0.01511   -0.00013    0.00000    0.00000
AFIX  93
H1A   2    1.000000    0.865394    0.815850    10.50000   -1.20000
H1B   2    1.000000    0.779685    0.726139    10.50000   -1.20000
AFIX   0
C1    1    1.000000    1.000000    0.613329    10.25000    0.02166    0.02259 =
         0.01333    0.00000    0.00000    0.00000
AFIX 137
H1C   2    1.033946    0.895604    0.591357    10.25000   -1.50000
H1E   2    1.105705    1.073863    0.591357    10.25000   -1.50000
H1D   2    0.860349    1.030532    0.591357    10.25000   -1.50000
AFIX   0
C2    1    1.000000    1.000000    0.714179    10.25000    0.00992    0.01524 =
         0.01578    0.00000    0.00000    0.00000
HKLF 4




REM  mo_cxy2081_0ma_a.res in Immm
REM wR2 = 0.0320, GooF = S = 1.260, Restrained GooF = 1.260 for all data
REM R1 = 0.0166 for 730 Fo > 4sig(Fo) and 0.0217 for all 746 data
REM 29 parameters refined using 0 restraints

END

WGHT      0.0044      1.7532

REM Instructions for potential hydrogen bonds
EQIV $6 x+1/2, y+1/2, z+1/2
HTAB N1 I2_$6
HTAB N1 I1
EQIV $7 x+1, y+1, z
HTAB C1 I2_$7
EQIV $8 x, y+1, z
HTAB C1 I2_$8

REM Highest difference peak  2.313,  deepest hole -1.961,  1-sigma level  0.580
Q1    1   0.5000  0.5000  0.5000  10.12500  0.05    2.31
;
_shelx_res_checksum              49925
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z'
'x, -y, z'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'
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
I1 I 1.000000 0.500000 0.63687(2) 0.01270(8) Uani 1 4 d S T P . .
I2 I 0.500000 0.24490(2) 0.500000 0.01336(8) Uani 1 4 d S T P . .
Cu1 Cu 0.72758(7) 0.500000 0.500000 0.01663(11) Uani 1 4 d S T P . .
N1 N 1.000000 0.8673(3) 0.75667(15) 0.0178(4) Uani 1 2 d S T P . .
H1A H 1.000000 0.865394 0.815850 0.021 Uiso 1 2 calc R U P . .
H1B H 1.000000 0.779685 0.726139 0.021 Uiso 1 2 calc R U P . .
C1 C 1.000000 1.000000 0.6133(3) 0.0192(7) Uani 1 4 d S T P . .
H1C H 1.033946 0.895604 0.591357 0.029 Uiso 0.25 1 calc R U P . .
H1E H 1.105705 1.073863 0.591357 0.029 Uiso 0.25 1 calc R U P . .
H1D H 0.860349 1.030532 0.591357 0.029 Uiso 0.25 1 calc R U P . .
C2 C 1.000000 1.000000 0.7142(2) 0.0136(6) Uani 1 4 d S T P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.01221(11) 0.01276(11) 0.01314(12) 0.000 0.000 0.000
I2 0.01333(12) 0.01066(11) 0.01609(12) 0.000 0.000 0.000
Cu1 0.0179(2) 0.0147(2) 0.0173(2) 0.000 0.000 0.000
N1 0.0234(11) 0.0148(10) 0.0151(10) -0.0001(8) 0.000 0.000
C1 0.0217(18) 0.0226(18) 0.0133(15) 0.000 0.000 0.000
C2 0.0099(13) 0.0152(15) 0.0158(15) 0.000 0.000 0.000
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'
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
Cu1 I1 Cu1 80.670(17) . 9_766 ?
Cu1 I2 Cu1 66.646(18) 9_666 . ?
I1 Cu1 I1 99.330(17) . 9_766 ?
I1 Cu1 Cu1 130.335(9) 9_766 9_666 ?
I1 Cu1 Cu1 130.335(9) . 9_666 ?
I2 Cu1 I1 110.829(3) . 9_766 ?
I2 Cu1 I1 110.829(3) . . ?
I2 Cu1 I1 110.829(3) 9_666 9_766 ?
I2 Cu1 I1 110.829(3) 9_666 . ?
I2 Cu1 I2 113.353(18) 9_666 . ?
I2 Cu1 Cu1 56.676(9) 9_666 9_666 ?
I2 Cu1 Cu1 56.677(9) . 9_666 ?
H1A N1 H1B 120.0 . . ?
C2 N1 H1A 120.0 . . ?
C2 N1 H1B 120.0 . . ?
H1C C1 H1C 141.1 10_755 11_575 ?
H1C C1 H1C 25.4 . 10_755 ?
H1C C1 H1C 132.9 . 11_575 ?
H1C C1 H1C 132.9 10_755 4_775 ?
H1C C1 H1C 25.4 11_575 4_775 ?
H1C C1 H1C 141.1 . 4_775 ?
H1C C1 H1E 109.5 . . ?
H1C C1 H1E 31.1 . 11_575 ?
H1C C1 H1E 31.1 4_775 10_755 ?
H1C C1 H1E 56.3 . 4_775 ?
H1C C1 H1E 56.3 10_755 11_575 ?
H1C C1 H1E 109.5 11_575 11_575 ?
H1C C1 H1E 31.1 10_755 4_775 ?
H1C C1 H1E 129.3 11_575 4_775 ?
H1C C1 H1E 109.5 4_775 4_775 ?
H1C C1 H1E 56.3 11_575 10_755 ?
H1C C1 H1E 129.3 . 10_755 ?
H1C C1 H1E 129.3 4_775 11_575 ?
H1C C1 H1E 109.5 10_755 10_755 ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1D 56.2 11_575 10_755 ?
H1C C1 H1D 56.2 10_755 11_575 ?
H1C C1 H1D 109.5 11_575 11_575 ?
H1C C1 H1D 80.9 4_775 10_755 ?
H1C C1 H1D 80.9 . 11_575 ?
H1C C1 H1D 86.3 4_775 11_575 ?
H1C C1 H1D 86.3 11_575 4_775 ?
H1C C1 H1D 80.9 10_755 4_775 ?
H1C C1 H1D 56.2 . 4_775 ?
H1C C1 H1D 86.3 . 10_755 ?
H1C C1 H1D 109.5 4_775 4_775 ?
H1C C1 H1D 109.5 10_755 10_755 ?
H1E C1 H1C 31.1 . 11_575 ?
H1E C1 H1C 56.3 . 4_775 ?
H1E C1 H1C 129.3 . 10_755 ?
H1E C1 H1E 141.1 10_755 11_575 ?
H1E C1 H1E 86.3 . 10_755 ?
H1E C1 H1E 141.1 . 4_775 ?
H1E C1 H1E 80.9 10_755 4_775 ?
H1E C1 H1E 86.3 11_575 4_775 ?
H1E C1 H1E 80.9 . 11_575 ?
H1E C1 H1D 132.9 4_775 10_755 ?
H1E C1 H1D 56.3 . 4_775 ?
H1E C1 H1D 109.5 10_755 10_755 ?
H1E C1 H1D 132.9 . 11_575 ?
H1E C1 H1D 56.3 10_755 11_575 ?
H1E C1 H1D 25.4 11_575 4_775 ?
H1E C1 H1D 25.4 4_775 11_575 ?
H1E C1 H1D 25.4 . 10_755 ?
H1E C1 H1D 132.9 10_755 4_775 ?
H1E C1 H1D 109.5 11_575 11_575 ?
H1E C1 H1D 109.5 . . ?
H1E C1 H1D 109.5 4_775 4_775 ?
H1E C1 H1D 56.3 11_575 10_755 ?
H1D C1 H1C 80.9 . 11_575 ?
H1D C1 H1C 86.3 . 10_755 ?
H1D C1 H1C 56.3 . 4_775 ?
H1D C1 H1E 132.9 . 11_575 ?
H1D C1 H1E 56.3 . 4_775 ?
H1D C1 H1E 25.4 . 10_755 ?
H1D C1 H1D 141.1 . 4_775 ?
H1D C1 H1D 141.1 10_755 11_575 ?
H1D C1 H1D 31.1 . 11_575 ?
H1D C1 H1D 31.1 10_755 4_775 ?
H1D C1 H1D 129.3 . 10_755 ?
H1D C1 H1D 129.3 11_575 4_775 ?
C2 C1 H1C 109.5(8) . 11_575 ?
C2 C1 H1C 109.470(11) . 4_775 ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1C 109.5(8) . 10_755 ?
C2 C1 H1E 109.5(18) . 10_755 ?
C2 C1 H1E 109.470(10) . 4_775 ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1E 109.5(18) . 11_575 ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1D 109.470(19) . 4_775 ?
C2 C1 H1D 109.5(10) . 10_755 ?
C2 C1 H1D 109.5(10) . 11_575 ?
N1 C2 N1 122.1(3) 11_575 . ?
N1 C2 C1 118.94(17) 11_575 . ?
N1 C2 C1 118.95(17) . . ?
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
I1 Cu1 2.6696(4) . ?
I1 Cu1 2.6696(4) 9_766 ?
I2 Cu1 2.6276(3) 9_666 ?
I2 Cu1 2.6276(3) . ?
Cu1 Cu1 2.8870(9) 9_666 ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C2 1.305(3) . ?
C1 H1C 0.98(4) 11_575 ?
C1 H1C 0.9800 4_775 ?
C1 H1C 0.9800 . ?
C1 H1C 0.98(4) 10_755 ?
C1 H1E 0.98(8) 10_755 ?
C1 H1E 0.98(8) 11_575 ?
C1 H1E 0.9800 4_775 ?
C1 H1E 0.9800 . ?
C1 H1D 0.98(5) 11_575 ?
C1 H1D 0.98(5) 10_755 ?
C1 H1D 0.9800 . ?
C1 H1D 0.9800 4_775 ?
C1 C2 1.499(5) . ?
