#------------------------------------------------------------------------------
#$Date: 2026-02-25 00:57:51 +0100 (Wed 25 de Feb de 2026) $
#$Revision: 304610 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720308.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_7720308
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(Br8 Cu4), C2 H7 N2'
_chemical_formula_sum            'C2 H7 Br2 Cu N2'
_chemical_formula_weight         282.46
_chemical_name_systematic        'Acetamidinium bromocuprate'
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-01
_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                   6.0639(2)
_cell_length_b                   8.0448(3)
_cell_length_c                   14.3987(6)
_cell_measurement_reflns_used    923
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      4.21
_cell_volume                     702.41(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.996
_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  0.0471
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5025
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.829
_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    14.377
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1139 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.4731.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.671
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0027(4)
_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   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0120P)²+0.3666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0344
_refine_ls_wR_factor_ref         0.0350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                470
_reflns_number_total             489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02254a2.cif
_cod_data_source_block           mo_cxy2070_0m
_cod_database_code               7720308
_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   0.182
_shelx_estimated_absorpt_t_min   0.144
_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: H1D(0.25) H1C(0.25) H1E(0.25)
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C1(H1D,H1C,H1E)
;
_shelx_res_file
;
TITL mo_cxy2070_0m_a.res in Immm
    mo_cxy2070_0m.res
    created by SHELXL-2019/2 at 12:31:14 on 01-Nov-2024
CELL 0.71073 6.0639 8.0448 14.3987 90 90 90
ZERR 4 0.0002 0.0003 0.0006 0 0 0
LATT 2
SYMM +X,-Y,-Z
SYMM -X,+Y,-Z
SYMM -X,-Y,+Z
SFAC C H Br Cu N
UNIT 8 28 8 4 8

L.S. 4
PLAN  1 0 0
SIZE 0.18 0.22 0.19
TEMP -173.15
CONF
HTAB
BOND $H
MORE -1
fmap 2
acta
OMIT 0 1 1
OMIT 1 0 3
REM <olex2.extras>
REM <HklSrc "%.\\mo_cxy2070_0m.hkl">
REM </olex2.extras>

WGHT    0.012000    0.366600
EXTI    0.002700
FVAR       0.35882
BR1   3    0.000000   -0.500000    0.365496    10.25000    0.01523    0.01661 =
         0.01207    0.00000    0.00000    0.00000
BR2   3   -0.500000   -0.252948    0.500000    10.25000    0.01651    0.01595 =
         0.01459    0.00000    0.00000    0.00000
CU1   4   -0.256725   -0.500000    0.500000    10.25000    0.02070    0.02164 =
         0.01571    0.00000    0.00000    0.00000
N1    5    0.000000   -0.142205    0.237992    10.50000    0.02106    0.01768 =
         0.01264    0.00176    0.00000    0.00000
AFIX  93
H1A   2    0.000000   -0.143792    0.176881    10.50000   -1.20000
H1B   2    0.000000   -0.236134    0.269314    10.50000   -1.20000
AFIX   0
C1    1    0.000000    0.000000    0.385712    10.25000    0.02520    0.02553 =
         0.01311    0.00000    0.00000    0.00000
PART -1
AFIX 137
H1D   2    0.040302    0.110761    0.408400    10.25000   -1.50000
H1C   2    0.107105   -0.081688    0.408400    10.25000   -1.50000
H1E   2   -0.147407   -0.029072    0.408399    10.25000   -1.50000
AFIX   0
PART 0
C2    1    0.000000    0.000000    0.282339    10.25000    0.01233    0.01970 =
         0.01335    0.00000    0.00000    0.00000
HKLF 4




REM  mo_cxy2070_0m_a.res in Immm
REM wR2 = 0.0350, GooF = S = 1.140, Restrained GooF = 1.140 for all data
REM R1 = 0.0160 for 470 Fo > 4sig(Fo) and 0.0173 for all 489 data
REM 29 parameters refined using 0 restraints

END

WGHT      0.0119      0.3289

REM Instructions for potential hydrogen bonds
EQIV $4 -x-1/2, -y-1/2, -z+1/2
HTAB N1 Br2_$4
HTAB N1 Br1
EQIV $5 x+1, y, z
HTAB C1 Br2_$5
HTAB C1 Br2

REM Highest difference peak  0.424,  deepest hole -0.541,  1-sigma level  0.139
Q1    1  -0.3846 -0.1850  0.5000  10.50000  0.05    0.42
;
_shelx_res_checksum              8603
_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
Br1 Br 0.000000 -0.500000 0.36550(2) 0.01464(12) Uani 1 4 d S T P . .
Br2 Br -0.500000 -0.25295(4) 0.500000 0.01568(12) Uani 1 4 d S T P . .
Cu1 Cu -0.25672(7) -0.500000 0.500000 0.01935(14) Uani 1 4 d S T P . .
N1 N 0.000000 -0.1422(2) 0.23799(14) 0.0171(4) Uani 1 2 d S T P . .
H1A H 0.000000 -0.143792 0.176881 0.021 Uiso 1 2 calc R U P . .
H1B H 0.000000 -0.236134 0.269314 0.021 Uiso 1 2 calc R U P . .
C1 C 0.000000 0.000000 0.3857(2) 0.0213(7) Uani 1 4 d S T P . .
H1D H 0.040302 0.110761 0.408400 0.032 Uiso 0.25 1 calc R U P A -1
H1C H 0.107105 -0.081688 0.408400 0.032 Uiso 0.25 1 calc R U P A -1
H1E H -0.147407 -0.029072 0.408399 0.032 Uiso 0.25 1 calc R U P A -1
C2 C 0.000000 0.000000 0.2823(2) 0.0151(7) 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
Br1 0.01523(18) 0.0166(2) 0.01207(19) 0.000 0.000 0.000
Br2 0.01651(19) 0.0159(2) 0.01459(19) 0.000 0.000 0.000
Cu1 0.0207(3) 0.0216(3) 0.0157(2) 0.000 0.000 0.000
N1 0.0211(10) 0.0177(10) 0.0126(10) 0.0018(8) 0.000 0.000
C1 0.0252(18) 0.0255(19) 0.0131(16) 0.000 0.000 0.000
C2 0.0123(14) 0.0197(17) 0.0134(16) 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'
Br Br -0.2901 2.4595 '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'
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 Br1 Cu1 77.586(18) . 9_546 ?
Cu1 Br2 Cu1 73.169(18) 9_446 . ?
Br1 Cu1 Br1 102.413(18) 9_546 . ?
Br1 Cu1 Cu1 128.793(9) . 9_446 ?
Br1 Cu1 Cu1 128.794(9) 9_546 9_446 ?
Br2 Cu1 Br1 111.926(3) . . ?
Br2 Cu1 Br1 111.926(4) 9_446 . ?
Br2 Cu1 Br1 111.926(4) 9_446 9_546 ?
Br2 Cu1 Br1 111.926(4) . 9_546 ?
Br2 Cu1 Br2 106.831(18) . 9_446 ?
Br2 Cu1 Cu1 53.416(9) . 9_446 ?
Br2 Cu1 Cu1 53.416(9) 9_446 9_446 ?
H1A N1 H1B 120.0 . . ?
C2 N1 H1A 120.0 . . ?
C2 N1 H1B 120.0 . . ?
H1D C1 H1C 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1E 109.5 . . ?
N1 C2 N1 121.7(3) . 11 ?
N1 C2 C1 119.17(15) . . ?
N1 C2 C1 119.17(15) 11 . ?
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
Br1 Cu1 2.4848(4) . ?
Br1 Cu1 2.4848(4) 9_546 ?
Br2 Cu1 2.4751(4) 9_446 ?
Br2 Cu1 2.4751(4) . ?
Cu1 Cu1 2.9504(8) 9_446 ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C2 1.310(3) . ?
C1 H1D 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1E 0.9800 . ?
C1 C2 1.488(5) . ?
