# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_FA3MnBr5
_database_code_depnum_ccdc_archive 'CCDC 2289755'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2023-08-21 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br4 Mn, 3(C H5 N2), Br'
_chemical_formula_sum            'C3 H15 Br5 Mn N6'
_chemical_formula_weight         589.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.2782(4)
_cell_length_b                   15.3630(4)
_cell_length_c                   9.5551(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1655.58(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6774
_cell_measurement_theta_min      3.88
_cell_measurement_theta_max      77.58

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.366
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    20.517
_shelx_estimated_absorpt_T_min   0.054
_shelx_estimated_absorpt_T_max   0.093
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_T_max  0.084

_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9286
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.452
_diffrn_reflns_theta_max         78.310
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             1772
_reflns_number_gt                1705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0691P)²+3.03P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1772
_refine_ls_number_parameters     77
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.74459(6) 0.2500 0.53410(7) 0.0348(2) Uani 1 2 d S T P . .
Br2 Br 0.48274(7) 0.2500 0.24907(6) 0.0373(2) Uani 1 2 d S T P . .
Br3 Br 0.44116(5) 0.38512(3) 0.61384(5) 0.0378(2) Uani 1 1 d . . . . .
Br4 Br 0.5000 0.5000 0.0000 0.0372(2) Uani 1 2 d S . P . .
Mn1 Mn 0.52387(10) 0.2500 0.50573(10) 0.0320(3) Uani 1 2 d S T P . .
N1 N 0.2758(4) 0.5291(3) 0.3611(4) 0.0405(9) Uani 1 1 d . . . . .
H1A H 0.2020 0.5409 0.3840 0.049 Uiso 1 1 calc R U . . .
H1B H 0.3326 0.5662 0.3814 0.049 Uiso 1 1 calc R U . . .
N2 N 0.2239(5) 0.3978(3) 0.2626(5) 0.0478(11) Uani 1 1 d . . . . .
H2A H 0.1484 0.4056 0.2824 0.057 Uiso 1 1 calc R U . . .
H2B H 0.2470 0.3502 0.2193 0.057 Uiso 1 1 calc R U . . .
C1 C 0.3009(5) 0.4566(3) 0.2971(5) 0.0370(9) Uani 1 1 d . . . . .
H1 H 0.3815 0.4460 0.2740 0.044 Uiso 1 1 calc R U . . .
N3 N 0.6485(4) 0.3248(3) 0.8949(4) 0.0398(9) Uani 1 1 d . . . . .
H3A H 0.7253 0.3265 0.8788 0.048 Uiso 1 1 calc R U . . .
H3B H 0.6082 0.3736 0.9034 0.048 Uiso 1 1 calc R U . . .
C2 C 0.5944(7) 0.2500 0.9062(6) 0.0355(13) Uani 1 2 d S T P . .
H2 H 0.5115 0.2500 0.9236 0.043 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Mn1 2.5041(14) . ?
Br2 Mn1 2.4959(12) . ?
Br3 Mn1 2.4992(7) . ?
N1 C1 1.301(6) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 C1 1.295(7) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
C1 H1 0.9500 . ?
N3 C2 1.306(5) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
C2 H2 0.9500 . ?

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
Br2 Mn1 Br3 109.68(3) . . ?
Br3 Mn1 Br3 112.32(5) 7_565 . ?
Br2 Mn1 Br1 106.92(5) . . ?
Br3 Mn1 Br1 109.04(3) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
N2 C1 N1 124.7(5) . . ?
N2 C1 H1 117.6 . . ?
N1 C1 H1 117.6 . . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
N3 C2 N3 123.4(7) . 7_565 ?
N3 C2 H2 118.3 . . ?

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 Br4 0.88 2.61 3.411(5) 151.8 2_565
N1 H1B Br3 0.88 2.66 3.462(5) 152.3 5_666
N2 H2A Br4 0.88 3.04 3.739(5) 138.1 2_565
N2 H2B Br1 0.88 2.87 3.640(4) 147.1 6_556
N3 H3A Br3 0.88 2.60 3.429(5) 158.2 6_657
N3 H3B Br4 0.88 2.47 3.325(4) 163.3 1_556

_refine_diff_density_max         1.137
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.198

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_iPrOH4MnBr2
_database_code_depnum_ccdc_archive 'CCDC 2289757'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2023-08-21 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H32 Br2 Mn O4'
_chemical_formula_sum            'C12 H32 Br2 Mn O4'
_chemical_formula_weight         455.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.78966(8)
_cell_length_b                   10.52718(16)
_cell_length_c                   16.74863(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.3885(12)
_cell_angle_gamma                90
_cell_volume                     1012.33(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6400
_cell_measurement_theta_min      4.938
_cell_measurement_theta_max      77.069

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    9.980
_shelx_estimated_absorpt_T_min   0.435
_shelx_estimated_absorpt_T_max   0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11458
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.974
_diffrn_reflns_theta_max         77.759
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2139
_reflns_number_gt                2001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+1.2358P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00050(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2139
_refine_ls_number_parameters     93
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0613
_refine_ls_wR_factor_gt          0.0601
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.78190(4) 0.40542(2) 0.40142(2) 0.01851(10) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 0.5000 0.5000 0.01187(12) Uani 1 2 d S . P . .
O1 O 0.2919(3) 0.32666(15) 0.49666(9) 0.0178(3) Uani 1 1 d . . . . .
H1O H 0.1404 0.3401 0.4791 0.027 Uiso 1 1 d R U . . .
O2 O 0.7384(3) 0.42453(17) 0.59990(9) 0.0192(3) Uani 1 1 d . . . . .
H2O H 0.8885 0.4484 0.6028 0.029 Uiso 1 1 d R U . . .
C1 C 0.3538(4) 0.1960(2) 0.48243(14) 0.0206(5) Uani 1 1 d . . . . .
H1 H 0.5272 0.1884 0.4928 0.025 Uiso 1 1 calc R U . . .
C2 C 0.2768(5) 0.1597(3) 0.39572(16) 0.0305(6) Uani 1 1 d . . . . .
H2A H 0.1067 0.1647 0.3846 0.046 Uiso 1 1 calc R U . . .
H2B H 0.3274 0.0728 0.3863 0.046 Uiso 1 1 calc R U . . .
H2C H 0.3465 0.2182 0.3601 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2508(5) 0.1117(3) 0.54190(17) 0.0309(6) Uani 1 1 d . . . . .
H3A H 0.3090 0.1385 0.5969 0.046 Uiso 1 1 calc R U . . .
H3B H 0.2959 0.0234 0.5340 0.046 Uiso 1 1 calc R U . . .
H3C H 0.0806 0.1188 0.5333 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6927(4) 0.3683(2) 0.67531(13) 0.0197(5) Uani 1 1 d . . . . .
H4 H 0.5237 0.3459 0.6704 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7437(5) 0.4631(3) 0.74319(15) 0.0300(6) Uani 1 1 d . . . . .
H5A H 0.9085 0.4871 0.7486 0.045 Uiso 1 1 calc R U . . .
H5B H 0.7086 0.4247 0.7936 0.045 Uiso 1 1 calc R U . . .
H5C H 0.6470 0.5389 0.7313 0.045 Uiso 1 1 calc R U . . .
C6 C 0.8325(6) 0.2471(3) 0.68948(16) 0.0333(6) Uani 1 1 d . . . . .
H6A H 0.7970 0.1907 0.6430 0.050 Uiso 1 1 calc R U . . .
H6B H 0.7920 0.2048 0.7379 0.050 Uiso 1 1 calc R U . . .
H6C H 0.9991 0.2675 0.6967 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Mn1 2.6597(2) . ?
Mn1 O2 2.1776(15) 3_666 ?
Mn1 O2 2.1776(15) . ?
Mn1 O1 2.1833(16) . ?
Mn1 O1 2.1833(16) 3_666 ?
Mn1 Br1 2.6597(2) 3_666 ?
O1 C1 1.449(3) . ?
O1 H1O 0.9000 . ?
O2 C4 1.449(3) . ?
O2 H2O 0.9000 . ?
C1 C3 1.512(4) . ?
C1 C2 1.512(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.513(4) . ?
C4 C6 1.513(4) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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
O2 Mn1 O2 180.00(7) 3_666 . ?
O2 Mn1 O1 89.55(6) 3_666 . ?
O2 Mn1 O1 90.45(6) . . ?
O2 Mn1 O1 90.45(6) 3_666 3_666 ?
O2 Mn1 O1 89.55(6) . 3_666 ?
O1 Mn1 O1 180.0 . 3_666 ?
O2 Mn1 Br1 87.79(4) 3_666 3_666 ?
O2 Mn1 Br1 92.21(4) . 3_666 ?
O1 Mn1 Br1 87.03(4) . 3_666 ?
O1 Mn1 Br1 92.97(4) 3_666 3_666 ?
O2 Mn1 Br1 92.21(4) 3_666 . ?
O2 Mn1 Br1 87.79(4) . . ?
O1 Mn1 Br1 92.97(4) . . ?
O1 Mn1 Br1 87.03(4) 3_666 . ?
Br1 Mn1 Br1 180.0 3_666 . ?
C1 O1 Mn1 130.58(14) . . ?
C1 O1 H1O 110.3 . . ?
Mn1 O1 H1O 112.8 . . ?
C4 O2 Mn1 130.52(14) . . ?
C4 O2 H2O 110.5 . . ?
Mn1 O2 H2O 116.8 . . ?
O1 C1 C3 108.8(2) . . ?
O1 C1 C2 110.4(2) . . ?
C3 C1 C2 113.1(2) . . ?
O1 C1 H1 108.1 . . ?
C3 C1 H1 108.1 . . ?
C2 C1 H1 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 C5 110.2(2) . . ?
O2 C4 C6 109.1(2) . . ?
C5 C4 C6 112.9(2) . . ?
O2 C4 H4 108.2 . . ?
C5 C4 H4 108.2 . . ?
C6 C4 H4 108.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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
Mn1 O1 C1 C3 137.13(18) . . . . ?
Mn1 O1 C1 C2 -98.2(2) . . . . ?
Mn1 O2 C4 C5 -102.6(2) . . . . ?
Mn1 O2 C4 C6 132.9(2) . . . . ?

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
O1 H1O Br1 0.90 2.40 3.2773(16) 163.7 1_455
O2 H2O Br1 0.90 2.46 3.3066(17) 157.0 3_766

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ac2MnBr4
_database_code_depnum_ccdc_archive 'CCDC 2289756'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2023-08-21 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br4 Mn, 2(C2 H7 N2)'
_chemical_formula_sum            'C4 H14 Br4 Mn N4'
_chemical_formula_weight         492.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.87110(7)
_cell_length_b                   7.97838(9)
_cell_length_c                   12.90853(12)
_cell_angle_alpha                72.6600(9)
_cell_angle_beta                 78.5236(7)
_cell_angle_gamma                67.0044(10)
_cell_volume                     709.158(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    83723
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      77.69

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_F_000             462
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    20.549
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.036
_exptl_absorpt_correction_T_max  0.404
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93076
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.603
_diffrn_reflns_theta_max         77.991
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3004
_reflns_number_gt                3001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.049P)²+2.72P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00309(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3004
_refine_ls_number_parameters     121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.33121(5) 0.67610(5) 0.18464(3) 0.01427(12) Uani 1 1 d . . . . .
Br2 Br 0.84926(5) 0.57288(5) 0.24497(3) 0.01649(12) Uani 1 1 d . . . . .
Br3 Br 0.81264(5) 1.12030(5) 0.13899(3) 0.01870(12) Uani 1 1 d . . . . .
Br4 Br 0.97403(5) 0.81513(5) 0.44030(3) 0.01694(12) Uani 1 1 d . . . . .
Mn1 Mn 0.98917(8) 0.80519(8) 0.24708(4) 0.01257(14) Uani 1 1 d . . . . .
N1 N 0.7437(5) 0.5677(5) 0.9813(3) 0.0215(7) Uani 1 1 d . . . . .
H1A H 0.7437 0.4926 0.9413 0.026 Uiso 1 1 d R U . . .
H1B H 0.7560 0.5224 1.0532 0.026 Uiso 1 1 d R U . . .
N2 N 0.7243(5) 0.8559(5) 0.9906(3) 0.0197(7) Uani 1 1 d . . . . .
H2D H 0.7111 0.9760 0.9570 0.024 Uiso 1 1 d R U . . .
H2E H 0.7364 0.8136 1.0626 0.024 Uiso 1 1 d R U . . .
C1 C 0.7256(5) 0.7431(5) 0.9347(3) 0.0165(7) Uani 1 1 d . . . . .
C2 C 0.7052(6) 0.8166(5) 0.8156(3) 0.0193(7) Uani 1 1 d . . . . .
H2A H 0.7720 0.7148 0.7787 0.029 Uiso 1 1 calc R U . . .
H2B H 0.7567 0.9169 0.7861 0.029 Uiso 1 1 calc R U . . .
H2C H 0.5736 0.8663 0.8037 0.029 Uiso 1 1 calc R U . . .
N3 N 0.3521(5) 0.4216(5) 0.4642(3) 0.0247(7) Uani 1 1 d . . . . .
H3A H 0.2696 0.4349 0.5232 0.030 Uiso 1 1 d R U . . .
H3B H 0.3269 0.5066 0.4001 0.030 Uiso 1 1 d R U . . .
N4 N 0.6320(5) 0.2557(5) 0.3889(3) 0.0233(7) Uani 1 1 d . . . . .
H4D H 0.7389 0.1567 0.3967 0.028 Uiso 1 1 d R U . . .
H4E H 0.6107 0.3383 0.3236 0.028 Uiso 1 1 d R U . . .
C3 C 0.5091(5) 0.2786(5) 0.4719(3) 0.0143(7) Uani 1 1 d . . . . .
C4 C 0.5457(5) 0.1414(5) 0.5794(3) 0.0170(7) Uani 1 1 d . . . . .
H4A H 0.6630 0.0379 0.5718 0.025 Uiso 1 1 calc R U . . .
H4B H 0.4447 0.0919 0.6050 0.025 Uiso 1 1 calc R U . . .
H4C H 0.5534 0.2040 0.6321 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Mn1 2.5344(6) . ?
Br2 Mn1 2.5071(7) . ?
Br3 Mn1 2.4798(7) . ?
Br4 Mn1 2.4967(6) . ?
N1 C1 1.310(5) . ?
N1 H1A 0.8999 . ?
N1 H1B 0.9000 . ?
N2 C1 1.307(5) . ?
N2 H2D 0.9000 . ?
N2 H2E 0.9000 . ?
C1 C2 1.490(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C3 1.311(5) . ?
N3 H3A 0.9001 . ?
N3 H3B 0.9000 . ?
N4 C3 1.297(5) . ?
N4 H4D 0.9000 . ?
N4 H4E 0.9001 . ?
C3 C4 1.488(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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
Br3 Mn1 Br4 109.79(2) . . ?
Br3 Mn1 Br2 109.77(2) . . ?
Br4 Mn1 Br2 108.21(2) . . ?
Br3 Mn1 Br1 115.46(3) . . ?
Br4 Mn1 Br1 105.69(2) . . ?
Br2 Mn1 Br1 107.63(2) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C1 N2 H2D 119.9 . . ?
C1 N2 H2E 120.1 . . ?
H2D N2 H2E 120.0 . . ?
N2 C1 N1 121.4(3) . . ?
N2 C1 C2 119.1(3) . . ?
N1 C1 C2 119.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 N3 H3A 119.9 . . ?
C3 N3 H3B 120.1 . . ?
H3A N3 H3B 120.0 . . ?
C3 N4 H4D 119.7 . . ?
C3 N4 H4E 120.3 . . ?
H4D N4 H4E 120.0 . . ?
N4 C3 N3 121.7(4) . . ?
N4 C3 C4 119.9(3) . . ?
N3 C3 C4 118.4(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

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 0.90 2.67 3.550(4) 167.4 2_766
N1 H1B Br2 0.90 2.89 3.676(3) 146.2 1_556
N2 H2D Br1 0.90 2.77 3.652(3) 168.1 2_776
N2 H2E Br2 0.90 2.61 3.461(3) 157.5 1_556
N3 H3A Br2 0.90 2.94 3.780(4) 155.5 2_666
N3 H3B Br1 0.90 2.71 3.575(4) 162.7 1_455
N4 H4D Br4 0.90 2.59 3.460(4) 161.8 1_545
N4 H4E Br1 0.90 3.06 3.849(4) 147.0 1_455

_refine_diff_density_max         1.689
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.171

_shelxl_version_number           2013-4

