#------------------------------------------------------------------------------
#$Date: 2023-05-11 00:44:56 +0200 (Thu 11 de May de 2023) $
#$Revision: 283661 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/29/7712995.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_7712995
loop_
_publ_author_name
'Belikova, Daria E.'
'Fateev, Sergey A.'
'Khrustalev, Victor N.'
'Marchenko, Ekaterina I.'
'Goodilin, Eugene A.'
'Wang, Shenghao'
'Tarasov, Alexey B.'
_publ_section_title
;
 Exceptional structural diversity of hybrid halocuprates(I) with
 methylammonium and formamidinium cations.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00687e
_journal_year                    2023
_chemical_formula_moiety         'Br2 Cu, C H5 N2'
_chemical_formula_sum            'C H5 Br2 Cu N2'
_chemical_formula_weight         268.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-03-20 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.1620(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0193(3)
_cell_length_b                   9.1772(3)
_cell_length_c                   5.8643(2)
_cell_measurement_reflns_used    5404
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.70
_cell_measurement_theta_min      2.89
_cell_volume                     590.18(3)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7299
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.701
_diffrn_reflns_theta_min         2.894
_exptl_absorpt_coefficient_mu    17.102
_exptl_absorpt_correction_T_max  0.018
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.021
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.0143(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0222
_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)+(0.0202P)²+2.92P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1106
_reflns_number_total             1146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00687e2.cif
_cod_data_source_block           FACuBr2
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7712995
_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   0.079
_shelx_estimated_absorpt_t_max   0.124
_shelxl_version_number           2013-4
_shelx_res_file
; 
TITL FA112 in C2/m 
CELL  0.71073  12.0193   9.1772   5.8643   90.000  114.162   90.000 
ZERR    4.000   0.0003   0.0003   0.0002    0.000    0.001    0.000 
LATT  7 
SYMM -X, Y, -Z 
SFAC C H BR CU N 
UNIT 4 20 8 4 8 
TEMP -173.0 
SIZE 0.21 0.24 0.30 
  
L.S. 12 
BOND $H 
ACTA 
HTAB N1 Br1 
EQIV $1 -x+3/2, -y+3/2, -z+1 
HTAB N1 Br1_$1 
EQIV $2 x+1/2, y+1/2, z 
HTAB N1 Br2_$2 
  
WGHT    0.020200    2.920000 
EXTI    0.014298 
FVAR       0.38319 
BR1   3    0.678704    0.500000    0.647892    10.50000    0.00757    0.00650 = 
         0.01096    0.00000    0.00434    0.00000 
BR2   3    0.500000    0.276186    0.000000    10.50000    0.01408    0.00377 = 
         0.01618    0.00000    0.00998    0.00000 
CU1   4    0.501136    0.500000    0.236098    10.50000    0.01170    0.00865 = 
         0.01543    0.00000    0.00544    0.00000 
N1    5    0.835458    0.625444    0.305675    11.00000    0.02301    0.00558 = 
         0.02779   -0.00073    0.01699   -0.00144 
H1A   2    0.788429    0.630968    0.385657    11.00000   -1.50000 
H1B   2    0.865041    0.702462    0.259264    11.00000   -1.50000 
C1    1    0.866819    0.500000    0.246688    10.50000    0.00951    0.00896 = 
         0.01234    0.00000    0.00362    0.00000 
AFIX  43 
H1    2    0.915900    0.499999    0.154375    10.50000   -1.20000 
  
AFIX   0 
HKLF 4 
  
REM  FA112 in C2/m 
REM R1 =  0.0222 for    1106 Fo > 4sig(Fo)  and  0.0233 for all    1146 data 
REM     40 parameters refined using      0 restraints 
  
END 
  
WGHT      0.0202      1.3836 
  
REM Highest difference peak  1.115,  deepest hole -1.770,  1-sigma level  0.194 
Q1    1   0.5000  0.5000  0.5000  10.25000  0.05    1.12 
Q2    1   0.6888  0.5000  0.7756  10.50000  0.05    1.07 
Q3    1   0.5064  0.5000  0.3655  10.50000  0.05    1.03 
Q4    1   0.4922  0.2818 -0.1262  11.00000  0.05    0.98 
Q5    1   0.6723  0.5000  0.8745  10.50000  0.05    0.72 
Q6    1   0.6725  0.5000  0.5116  10.50000  0.05    0.67 
Q7    1   0.5000  0.3581  0.0000  10.50000  0.05    0.66 
Q8    1   0.5000  0.5000  0.0000  10.25000  0.05    0.58 
Q9    1   0.6224  0.5755  0.6792  11.00000  0.05    0.56 
Q10   1   0.4275  0.1964  0.0031  11.00000  0.05    0.54 
Q11   1   0.4995  0.2751  0.2612  11.00000  0.05    0.53 
Q12   1   0.7017  0.5000  0.0568  10.50000  0.05    0.49 
Q13   1   0.4483  0.3506  0.0463  11.00000  0.05    0.49 
Q14   1   0.8095  0.7938  0.1571  11.00000  0.05    0.49 
Q15   1   0.8373  0.6158  0.4188  11.00000  0.05    0.46 
Q16   1   0.6913  0.5000  0.2619  10.50000  0.05    0.45 
Q17   1   0.7036  0.7022  0.3443  11.00000  0.05    0.44 
Q18   1   0.8583  0.5603  0.2953  11.00000  0.05    0.43 
Q19   1   0.4903  0.5000  0.1002  10.50000  0.05    0.42 
Q20   1   0.6677  0.6607  0.5484  11.00000  0.05    0.42 
;
_shelx_res_checksum              94141
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Br1 Br 0.67870(2) 0.5000 0.64789(5) 0.00816(9) Uani 1 2 d S T P . .
Br2 Br 0.5000 0.27619(3) 0.0000 0.01010(9) Uani 1 2 d S T P . .
Cu1 Cu 0.50114(3) 0.5000 0.23610(7) 0.01196(11) Uani 1 2 d S T P . .
N1 N 0.8355(2) 0.6254(2) 0.3057(4) 0.0166(4) Uani 1 1 d . . . . .
H1A H 0.788(4) 0.631(4) 0.386(7) 0.025 Uiso 1 1 d . U . . .
H1B H 0.865(4) 0.702(5) 0.259(7) 0.025 Uiso 1 1 d . U . . .
C1 C 0.8668(3) 0.5000 0.2467(5) 0.0106(5) Uani 1 2 d S T P . .
H1 H 0.9159 0.5000 0.1544 0.013 Uiso 1 2 calc R U 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 0.00757(13) 0.00650(14) 0.01096(14) 0.000 0.00434(9) 0.000
Br2 0.01408(15) 0.00377(13) 0.01618(15) 0.000 0.00998(10) 0.000
Cu1 0.01170(18) 0.00865(17) 0.01543(18) 0.000 0.00544(13) 0.000
N1 0.0230(10) 0.0056(7) 0.0278(10) -0.0007(7) 0.0170(8) -0.0014(7)
C1 0.0095(11) 0.0090(12) 0.0123(11) 0.000 0.0036(9) 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_
_citation_id
_citation_doi
_citation_year
1 10.1039/D3DT00687E 2023
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 76.797(16) . 5_666 ?
Cu1 Br2 Cu1 67.754(17) . 5_665 ?
Br2 Cu1 Br2 112.246(17) 5_665 . ?
Br2 Cu1 Br1 110.480(11) 5_665 . ?
Br2 Cu1 Br1 110.480(11) . . ?
Br2 Cu1 Br1 110.032(11) 5_665 5_666 ?
Br2 Cu1 Br1 110.032(11) . 5_666 ?
Br1 Cu1 Br1 103.203(16) . 5_666 ?
Br2 Cu1 Cu1 56.123(8) 5_665 5_665 ?
Br2 Cu1 Cu1 56.123(8) . 5_665 ?
Br1 Cu1 Cu1 128.88(2) . 5_665 ?
Br1 Cu1 Cu1 127.92(2) 5_666 5_665 ?
C1 N1 H1A 121(3) . . ?
C1 N1 H1B 115(3) . . ?
H1A N1 H1B 123(4) . . ?
N1 C1 N1 124.4(3) . 6_565 ?
N1 C1 H1 117.8 . . ?
N1 C1 H1 117.8 6_565 . ?
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 2.4834(5) . ?
Br1 Cu1 2.5177(5) 5_666 ?
Br2 Cu1 2.4740(3) . ?
Br2 Cu1 2.4740(3) 5_665 ?
Cu1 Br2 2.4740(3) 5_665 ?
Cu1 Br1 2.5178(5) 5_666 ?
Cu1 Cu1 2.7580(8) 5_665 ?
N1 C1 1.301(2) . ?
N1 H1A 0.87(4) . ?
N1 H1B 0.88(4) . ?
C1 N1 1.301(2) 6_565 ?
C1 H1 0.9500 . ?
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
N1 H1A Br1 0.87(4) 2.68(4) 3.464(2) 149(3) .
N1 H1B Br1 0.88(4) 2.87(4) 3.458(2) 125(3) 7_666
N1 H1B Br2 0.88(4) 2.72(4) 3.455(2) 141(3) 3
