# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2412816'
loop_
_audit_author_name
_audit_author_address
'Yao Abusa'
;Iowa State University of Science of Technology
United States of America
;
_audit_update_record             
;
2024-12-24 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Ammonium copper bromine formate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         NH4Cu5Br4(COOH)4
_chemical_formula_sum            'C4 H8 Br4 Cu5 N O8'
_chemical_formula_weight         835.45

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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'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'

_cell_length_a                   11.4744(9)
_cell_length_b                   11.4780(9)
_cell_length_c                   12.5186(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.2430(10)
_cell_angle_gamma                90
_cell_volume                     1604.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13134
_cell_measurement_theta_min      1.671
_cell_measurement_theta_max      30.602

_exptl_crystal_description       plate
_exptl_crystal_colour            'Dark yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.458
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   0.448
_exptl_transmission_factor_max   0.731
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    16.507
_shelx_estimated_absorpt_T_min   0.413
_shelx_estimated_absorpt_T_max   0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 photon CMOS detector'
_diffrn_measurement_method       'profile data ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13134
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.671
_diffrn_reflns_theta_max         30.602
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2593
_reflns_number_gt                1648
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0098P)²+8.7675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2593
_refine_ls_number_parameters     126
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0489
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.062
_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 0.59723(2) 0.75053(3) 0.38902(2) 0.01055(7) Uani 1 1 d . . . . .
Br2 Br 0.34403(4) 0.500000 0.37449(4) 0.01044(11) Uani 1 2 d S T P . .
Br3 Br 0.15681(4) 0.500000 0.62548(4) 0.01061(11) Uani 1 2 d S T P . .
Cu1 Cu 0.54197(3) 0.75000(4) 0.16769(3) 0.00697(8) Uani 1 1 d . . . . .
Cu3 Cu 0.25095(7) 0.61396(5) 0.50027(6) 0.01808(12) Uani 0.75 1 d . . P . .
Cu2 Cu 0.000000 0.38658(9) 0.500000 0.0184(2) Uani 0.75 2 d S T P . .
Cu4 Cu 0.500000 0.61468(8) 0.500000 0.0181(2) Uani 0.75 2 d S T P . .
O2 O 0.6014(2) 0.5955(2) 0.1430(2) 0.0106(5) Uani 1 1 d . . . . .
O3 O 0.3813(2) 0.6847(2) 0.14282(19) 0.0098(4) Uani 1 1 d . . . . .
O4 O 0.1901(2) 0.6845(2) 0.1432(2) 0.0110(5) Uani 1 1 d . . . . .
O1 O 0.4706(2) 0.9041(2) 0.1431(2) 0.0104(5) Uani 1 1 d . . . . .
C1 C 0.5200(4) 1.000000 0.1763(4) 0.0092(9) Uani 1 2 d S T P . .
H1 H 0.595464 1.000001 0.227065 0.011 Uiso 1 2 calc R U P . .
C3 C 0.2937(3) 0.7256(3) 0.1754(3) 0.0087(6) Uani 1 1 d . . . . .
H3 H 0.306199 0.788959 0.225563 0.010 Uiso 1 1 calc R U . . .
C2 C 0.5692(4) 0.500000 0.1759(4) 0.0104(9) Uani 1 2 d S T P . .
H2 H 0.519248 0.499999 0.226889 0.013 Uiso 1 2 calc R U P . .
N1 N 0.2494(4) 0.500000 -0.0008(4) 0.0100(6) Uani 1 2 d DS T P . .
H4 H 0.298(5) 0.460(5) -0.033(6) 0.012 Uiso 0.5 1 d D U P . .
H5 H 0.234(7) 0.558(5) 0.041(5) 0.012 Uiso 0.5 1 d D U P . .
H6 H 0.180(3) 0.468(5) -0.038(5) 0.012 Uiso 0.5 1 d D U P . .
H7 H 0.312(3) 0.500000 0.055(3) 0.012 Uiso 1 2 d DS 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 Cu3 2.5112(8) 2_656 ?
Br1 Cu4 2.5133(7) . ?
Br1 Cu2 2.5147(7) 3 ?
Br1 Cu3 2.5188(8) 8_565 ?
Br1 Cu1 2.6971(5) . ?
Br2 Cu3 2.4702(8) . ?
Br2 Cu3 2.4702(8) 6_565 ?
Br2 Cu4 2.4730(7) 5_666 ?
Br2 Cu4 2.4730(7) . ?
Br3 Cu2 2.4708(7) 5_566 ?
Br3 Cu2 2.4708(7) . ?
Br3 Cu3 2.4719(8) . ?
Br3 Cu3 2.4719(8) 6_565 ?
Cu1 O1 1.944(2) . ?
Cu1 O4 1.947(2) 8_565 ?
Cu1 O3 1.948(2) . ?
Cu1 O2 1.950(2) . ?
Cu3 Cu3 2.6162(12) 6_565 ?
Cu3 Cu4 2.8585(8) . ?
Cu3 Cu2 2.8788(8) 5_566 ?
Cu2 Cu2 2.604(2) 5_566 ?
Cu4 Cu4 2.632(2) 5_666 ?
O2 C2 1.256(3) . ?
O3 C3 1.259(4) . ?
O4 C3 1.256(4) . ?
O1 C1 1.263(3) . ?
C1 H1 0.9500 . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
N1 H7 0.883(18) . ?
N1 H5 0.893(18) . ?
N1 H4 0.893(18) . ?
N1 H6 0.905(18) . ?
N1 H4 0.893(18) . ?
N1 H5 0.893(18) . ?
N1 H6 0.905(18) . ?
N1 H7 0.883(18) . ?
N1 H4 0.893(18) 6_565 ?
N1 H5 0.893(18) 6_565 ?
N1 H6 0.905(18) 6_565 ?

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
Cu3 Br1 Cu4 69.35(2) 2_656 . ?
Cu3 Br1 Cu2 114.97(2) 2_656 3 ?
Cu4 Br1 Cu2 76.74(2) . 3 ?
Cu3 Br1 Cu3 76.76(2) 2_656 8_565 ?
Cu4 Br1 Cu3 114.88(2) . 8_565 ?
Cu2 Br1 Cu3 69.77(2) 3 8_565 ?
Cu3 Br1 Cu1 122.39(2) 2_656 . ?
Cu4 Br1 Cu1 122.467(18) . . ?
Cu2 Br1 Cu1 122.638(18) 3 . ?
Cu3 Br1 Cu1 122.65(2) 8_565 . ?
Cu3 Br2 Cu3 63.95(3) . 6_565 ?
Cu3 Br2 Cu4 103.44(3) . 5_666 ?
Cu3 Br2 Cu4 70.66(2) 6_565 5_666 ?
Cu3 Br2 Cu4 70.66(2) . . ?
Cu3 Br2 Cu4 103.44(3) 6_565 . ?
Cu4 Br2 Cu4 64.31(4) 5_666 . ?
Cu2 Br3 Cu2 63.59(4) 5_566 . ?
Cu2 Br3 Cu3 71.24(2) 5_566 . ?
Cu2 Br3 Cu3 103.65(3) . . ?
Cu2 Br3 Cu3 103.65(3) 5_566 6_565 ?
Cu2 Br3 Cu3 71.24(2) . 6_565 ?
Cu3 Br3 Cu3 63.90(3) . 6_565 ?
O1 Cu1 O4 88.56(10) . 8_565 ?
O1 Cu1 O3 88.60(10) . . ?
O4 Cu1 O3 162.22(10) 8_565 . ?
O1 Cu1 O2 162.25(10) . . ?
O4 Cu1 O2 88.65(10) 8_565 . ?
O3 Cu1 O2 88.73(10) . . ?
O1 Cu1 Br1 98.75(7) . . ?
O4 Cu1 Br1 98.79(7) 8_565 . ?
O3 Cu1 Br1 98.99(7) . . ?
O2 Cu1 Br1 98.99(7) . . ?
Br2 Cu3 Br3 116.08(2) . . ?
Br2 Cu3 Br1 109.62(3) . 2_656 ?
Br3 Cu3 Br1 109.21(3) . 2_656 ?
Br2 Cu3 Br1 108.95(3) . 8_465 ?
Br3 Cu3 Br1 108.96(3) . 8_465 ?
Br1 Cu3 Br1 103.24(2) 2_656 8_465 ?
Br2 Cu3 Cu3 58.025(16) . 6_565 ?
Br3 Cu3 Cu3 58.051(16) . 6_565 ?
Br1 Cu3 Cu3 128.625(17) 2_656 6_565 ?
Br1 Cu3 Cu3 128.132(17) 8_465 6_565 ?
Br2 Cu3 Cu4 54.72(2) . . ?
Br3 Cu3 Cu4 125.77(3) . . ?
Br1 Cu3 Cu4 55.36(2) 2_656 . ?
Br1 Cu3 Cu4 124.83(3) 8_465 . ?
Cu3 Cu3 Cu4 90.16(2) 6_565 . ?
Br2 Cu3 Cu2 125.21(3) . 5_566 ?
Br3 Cu3 Cu2 54.36(2) . 5_566 ?
Br1 Cu3 Cu2 124.70(3) 2_656 5_566 ?
Br1 Cu3 Cu2 55.05(2) 8_465 5_566 ?
Cu3 Cu3 Cu2 89.88(2) 6_565 5_566 ?
Cu4 Cu3 Cu2 179.86(3) . 5_566 ?
Br3 Cu2 Br3 116.41(4) . 5_566 ?
Br3 Cu2 Br1 109.135(13) . 3_445 ?
Br3 Cu2 Br1 109.062(14) 5_566 3_445 ?
Br3 Cu2 Br1 109.061(14) . 4_546 ?
Br3 Cu2 Br1 109.134(13) 5_566 4_546 ?
Br1 Cu2 Br1 103.22(4) 3_445 4_546 ?
Br3 Cu2 Cu2 58.21(2) . 5_566 ?
Br3 Cu2 Cu2 58.21(2) 5_566 5_566 ?
Br1 Cu2 Cu2 128.39(2) 3_445 5_566 ?
Br1 Cu2 Cu2 128.389(19) 4_546 5_566 ?
Br3 Cu2 Cu3 125.77(3) . 5_566 ?
Br3 Cu2 Cu3 54.397(18) 5_566 5_566 ?
Br1 Cu2 Cu3 124.63(3) 3_445 5_566 ?
Br1 Cu2 Cu3 55.183(16) 4_546 5_566 ?
Cu2 Cu2 Cu3 90.13(2) 5_566 5_566 ?
Br3 Cu2 Cu3 54.398(18) . 6_565 ?
Br3 Cu2 Cu3 125.77(3) 5_566 6_565 ?
Br1 Cu2 Cu3 55.183(16) 3_445 6_565 ?
Br1 Cu2 Cu3 124.63(3) 4_546 6_565 ?
Cu2 Cu2 Cu3 90.13(2) 5_566 6_565 ?
Cu3 Cu2 Cu3 179.75(5) 5_566 6_565 ?
Br2 Cu4 Br2 115.68(4) 5_666 . ?
Br2 Cu4 Br1 109.105(14) 5_666 2_656 ?
Br2 Cu4 Br1 109.461(13) . 2_656 ?
Br2 Cu4 Br1 109.462(13) 5_666 . ?
Br2 Cu4 Br1 109.105(14) . . ?
Br1 Cu4 Br1 103.30(4) 2_656 . ?
Br2 Cu4 Cu4 57.84(2) 5_666 5_666 ?
Br2 Cu4 Cu4 57.84(2) . 5_666 ?
Br1 Cu4 Cu4 128.35(2) 2_656 5_666 ?
Br1 Cu4 Cu4 128.349(19) . 5_666 ?
Br2 Cu4 Cu3 54.626(18) 5_666 2_656 ?
Br2 Cu4 Cu3 125.16(3) . 2_656 ?
Br1 Cu4 Cu3 124.95(3) 2_656 2_656 ?
Br1 Cu4 Cu3 55.293(16) . 2_656 ?
Cu4 Cu4 Cu3 89.84(2) 5_666 2_656 ?
Br2 Cu4 Cu3 125.16(3) 5_666 . ?
Br2 Cu4 Cu3 54.625(18) . . ?
Br1 Cu4 Cu3 55.293(16) 2_656 . ?
Br1 Cu4 Cu3 124.96(3) . . ?
Cu4 Cu4 Cu3 89.84(2) 5_666 . ?
Cu3 Cu4 Cu3 179.67(5) 2_656 . ?
C2 O2 Cu1 127.0(2) . . ?
C3 O3 Cu1 127.0(2) . . ?
C3 O4 Cu1 126.9(2) . 8_465 ?
C1 O1 Cu1 126.8(2) . . ?
O1 C1 O1 121.1(4) 6_575 . ?
O1 C1 H1 119.4 6_575 . ?
O1 C1 H1 119.4 . . ?
O4 C3 O3 121.5(3) . . ?
O4 C3 H3 119.2 . . ?
O3 C3 H3 119.2 . . ?
O2 C2 O2 121.5(4) . 6_565 ?
O2 C2 H2 119.2 . . ?
O2 C2 H2 119.2 6_565 . ?
H7 N1 H5 77(5) . . ?
H7 N1 H4 83(5) . . ?
H5 N1 H4 152(6) . . ?
H7 N1 H6 151(5) . . ?
H5 N1 H6 110(6) . . ?
H4 N1 H6 97(6) . . ?
H7 N1 H4 83(5) . . ?
H5 N1 H4 152(6) . . ?
H4 N1 H4 0(4) . . ?
H6 N1 H4 97(6) . . ?
H7 N1 H5 77(5) . . ?
H5 N1 H5 0(6) . . ?
H4 N1 H5 152(6) . . ?
H6 N1 H5 110(6) . . ?
H4 N1 H5 152(6) . . ?
H7 N1 H6 151(5) . . ?
H5 N1 H6 110(6) . . ?
H4 N1 H6 97(6) . . ?
H6 N1 H6 0(7) . . ?
H4 N1 H6 97(6) . . ?
H5 N1 H6 110(6) . . ?
H7 N1 H7 0(3) . . ?
H5 N1 H7 77(5) . . ?
H4 N1 H7 83(5) . . ?
H6 N1 H7 151(5) . . ?
H4 N1 H7 83(5) . . ?
H5 N1 H7 77(5) . . ?
H6 N1 H7 151(5) . . ?
H7 N1 H4 83(5) . 6_565 ?
H5 N1 H4 96(6) . 6_565 ?
H4 N1 H4 62(9) . 6_565 ?
H6 N1 H4 123(7) . 6_565 ?
H4 N1 H4 62(9) . 6_565 ?
H5 N1 H4 96(6) . 6_565 ?
H6 N1 H4 123(7) . 6_565 ?
H7 N1 H4 83(5) . 6_565 ?
H7 N1 H5 77(5) . 6_565 ?
H5 N1 H5 97(10) . 6_565 ?
H4 N1 H5 96(6) . 6_565 ?
H6 N1 H5 74(6) . 6_565 ?
H4 N1 H5 96(6) . 6_565 ?
H5 N1 H5 97(10) . 6_565 ?
H6 N1 H5 74(6) . 6_565 ?
H7 N1 H5 77(5) . 6_565 ?
H4 N1 H5 152(6) 6_565 6_565 ?
H7 N1 H6 151(5) . 6_565 ?
H5 N1 H6 74(6) . 6_565 ?
H4 N1 H6 123(7) . 6_565 ?
H6 N1 H6 48(8) . 6_565 ?
H4 N1 H6 123(7) . 6_565 ?
H5 N1 H6 74(6) . 6_565 ?
H6 N1 H6 48(8) . 6_565 ?
H7 N1 H6 151(5) . 6_565 ?
H4 N1 H6 97(6) 6_565 6_565 ?
H5 N1 H6 110(6) 6_565 6_565 ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.146


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: formic acid and ethanol'
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2412817'
loop_
_audit_author_name
_audit_author_address
'Yao Abusa'
;Iowa State University of Science of Technology
United States of America
;
_audit_update_record             
;
2024-12-24 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Potassium copper bromine formate'
_chemical_name_common            'Potassium copper bromine formate'
_chemical_melting_point          ?
_chemical_formula_moiety         KCu5Br4(COOH)4
_chemical_formula_sum            'C4 H4 Br4 Cu5 K O8'
_chemical_formula_weight         856.51
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'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'

_cell_length_a                   11.3847(7)
_cell_length_b                   11.3964(8)
_cell_length_c                   12.3227(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.363(3)
_cell_angle_gamma                90
_cell_volume                     1555.52(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24907
_cell_measurement_theta_min      2.564
_cell_measurement_theta_max      27.500

_exptl_crystal_description       plate
_exptl_crystal_colour            'Dark yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.657
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1054
_exptl_crystal_size_mid          0.0785
_exptl_crystal_size_min          0.0452
_exptl_absorpt_coefficient_mu    17.295
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 photon CMOS detector'
_diffrn_measurement_method       'profile data from w\ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24907
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.564
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1890
_reflns_number_gt                1410
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0304P)²+9.0011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00079(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1890
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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 0.59635(3) 0.75045(3) 0.38527(3) 0.00909(11) Uani 1 1 d . . . . .
Br2 Br 0.65654(4) 0.500000 0.62784(4) 0.00893(13) Uani 1 2 d S T P . .
Br3 Br 0.84265(4) 0.500000 0.37213(4) 0.00892(13) Uani 1 2 d S T P . .
Cu1 Cu 0.54005(3) 0.75002(4) 0.16006(3) 0.00371(12) Uani 1 1 d . . . . .
Cu2 Cu 1.000000 0.61465(9) 0.500000 0.0180(2) Uani 0.75 2 d S T P . .
Cu3 Cu 0.74923(6) 0.61508(6) 0.49981(6) 0.01761(16) Uani 0.75 1 d . . P . .
Cu4 Cu 0.500000 0.38433(9) 0.500000 0.0171(2) Uani 0.75 2 d S T P . .
K K 0.74993(9) 0.500000 0.00000(9) 0.0064(2) Uani 1 2 d S T P . .
O1 O 0.6876(2) 0.8211(2) 0.1353(2) 0.0072(5) Uani 1 1 d . . . . .
O2 O 0.6050(2) 0.5963(2) 0.1356(2) 0.0071(5) Uani 1 1 d . . . . .
O3 O 0.8801(2) 0.8210(2) 0.1354(2) 0.0072(5) Uani 1 1 d . . . . .
O4 O 0.4626(2) 0.9039(2) 0.1355(2) 0.0069(5) Uani 1 1 d . . . . .
C1 C 0.7923(3) 0.7795(3) 0.1698(3) 0.0041(6) Uani 1 1 d . . . . .
H1 H 0.804882 0.717966 0.220744 0.005 Uiso 1 1 calc R U . . .
C2 C 0.5721(4) 0.500000 0.1695(4) 0.0059(9) Uani 1 2 d S T P . .
H2 H 0.522951 0.500001 0.220205 0.007 Uiso 1 2 calc R U P . .
C3 C 0.5124(4) 1.000000 0.1690(4) 0.0061(9) Uani 1 2 d S T P . .
H3 H 0.587083 0.999999 0.219476 0.007 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 Cu3 2.5032(8) . ?
Br1 Cu4 2.5056(7) 5_666 ?
Br1 Cu2 2.5064(7) 7_666 ?
Br1 Cu3 2.5087(8) 7_666 ?
Br1 Cu1 2.7001(5) . ?
Br2 Cu3 2.4682(8) 6_565 ?
Br2 Cu3 2.4682(8) . ?
Br2 Cu4 2.4694(7) 5_666 ?
Br2 Cu4 2.4694(7) . ?
Br3 Cu2 2.4687(7) . ?
Br3 Cu2 2.4687(7) 5_766 ?
Br3 Cu3 2.4700(8) 6_565 ?
Br3 Cu3 2.4700(8) . ?
Cu1 O1 1.951(2) . ?
Cu1 O3 1.952(2) 8_465 ?
Cu1 O2 1.952(2) . ?
Cu1 O4 1.954(2) . ?
Cu2 Cu2 2.613(2) 5_766 ?
Cu2 Cu3 2.8544(7) 2_756 ?
Cu2 Cu3 2.8545(7) . ?
Cu3 Cu3 2.6231(14) 6_565 ?
Cu3 Cu4 2.8379(7) 5_666 ?
Cu4 Cu4 2.636(2) 5_666 ?
K O4 2.825(3) 8_565 ?
K O4 2.825(3) 3_545 ?
K O1 2.827(2) 4_645 ?
K O1 2.827(2) 7_665 ?
K O2 2.828(2) . ?
K O2 2.828(2) 6_565 ?
K O3 2.828(2) 4_645 ?
K O3 2.828(2) 7_665 ?
K C3 3.224(5) 3_545 ?
K C2 3.228(5) . ?
K C1 3.234(4) 4_645 ?
K C1 3.234(4) 7_665 ?
O1 C1 1.261(4) . ?
O2 C2 1.261(3) . ?
O3 C1 1.264(4) . ?
O4 C3 1.259(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?

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
Cu3 Br1 Cu4 69.02(2) . 5_666 ?
Cu3 Br1 Cu2 113.44(2) . 7_666 ?
Cu4 Br1 Cu2 75.64(3) 5_666 7_666 ?
Cu3 Br1 Cu3 75.70(3) . 7_666 ?
Cu4 Br1 Cu3 113.39(2) 5_666 7_666 ?
Cu2 Br1 Cu3 69.38(2) 7_666 7_666 ?
Cu3 Br1 Cu1 123.19(2) . . ?
Cu4 Br1 Cu1 123.227(18) 5_666 . ?
Cu2 Br1 Cu1 123.369(18) 7_666 . ?
Cu3 Br1 Cu1 123.38(2) 7_666 . ?
Cu3 Br2 Cu3 64.20(3) 6_565 . ?
Cu3 Br2 Cu4 103.18(3) 6_565 5_666 ?
Cu3 Br2 Cu4 70.17(2) . 5_666 ?
Cu3 Br2 Cu4 70.17(2) 6_565 . ?
Cu3 Br2 Cu4 103.18(3) . . ?
Cu4 Br2 Cu4 64.53(4) 5_666 . ?
Cu2 Br3 Cu2 63.91(4) . 5_766 ?
Cu2 Br3 Cu3 103.31(3) . 6_565 ?
Cu2 Br3 Cu3 70.62(2) 5_766 6_565 ?
Cu2 Br3 Cu3 70.62(2) . . ?
Cu2 Br3 Cu3 103.31(3) 5_766 . ?
Cu3 Br3 Cu3 64.14(3) 6_565 . ?
O1 Cu1 O3 162.56(10) . 8_465 ?
O1 Cu1 O2 88.74(10) . . ?
O3 Cu1 O2 88.68(10) 8_465 . ?
O1 Cu1 O4 88.69(10) . . ?
O3 Cu1 O4 88.67(10) 8_465 . ?
O2 Cu1 O4 162.69(10) . . ?
O1 Cu1 Br1 98.71(7) . . ?
O3 Cu1 Br1 98.73(7) 8_465 . ?
O2 Cu1 Br1 98.73(7) . . ?
O4 Cu1 Br1 98.58(7) . . ?
Br3 Cu2 Br3 116.09(4) . 5_766 ?
Br3 Cu2 Br1 109.700(12) . 7_666 ?
Br3 Cu2 Br1 108.190(14) 5_766 7_666 ?
Br3 Cu2 Br1 108.191(14) . 8_565 ?
Br3 Cu2 Br1 109.700(13) 5_766 8_565 ?
Br1 Cu2 Br1 104.33(4) 7_666 8_565 ?
Br3 Cu2 Cu2 58.04(2) . 5_766 ?
Br3 Cu2 Cu2 58.04(2) 5_766 5_766 ?
Br1 Cu2 Cu2 127.83(2) 7_666 5_766 ?
Br1 Cu2 Cu2 127.83(2) 8_565 5_766 ?
Br3 Cu2 Cu3 125.41(3) . 2_756 ?
Br3 Cu2 Cu3 54.713(18) 5_766 2_756 ?
Br1 Cu2 Cu3 124.51(3) 7_666 2_756 ?
Br1 Cu2 Cu3 55.346(18) 8_565 2_756 ?
Cu2 Cu2 Cu3 90.10(3) 5_766 2_756 ?
Br3 Cu2 Cu3 54.712(18) . . ?
Br3 Cu2 Cu3 125.41(3) 5_766 . ?
Br1 Cu2 Cu3 55.347(18) 7_666 . ?
Br1 Cu2 Cu3 124.51(3) 8_565 . ?
Cu2 Cu2 Cu3 90.10(3) 5_766 . ?
Cu3 Cu2 Cu3 179.80(5) 2_756 . ?
Br2 Cu3 Br3 115.83(3) . . ?
Br2 Cu3 Br1 110.10(3) . . ?
Br3 Cu3 Br1 108.28(3) . . ?
Br2 Cu3 Br1 108.13(3) . 7_666 ?
Br3 Cu3 Br1 109.58(3) . 7_666 ?
Br1 Cu3 Br1 104.30(3) . 7_666 ?
Br2 Cu3 Cu3 57.902(17) . 6_565 ?
Br3 Cu3 Cu3 57.928(17) . 6_565 ?
Br1 Cu3 Cu3 128.047(18) . 6_565 ?
Br1 Cu3 Cu3 127.649(18) 7_666 6_565 ?
Br2 Cu3 Cu4 54.94(2) . 5_666 ?
Br3 Cu3 Cu4 125.42(3) . 5_666 ?
Br1 Cu3 Cu4 55.53(2) . 5_666 ?
Br1 Cu3 Cu4 124.64(3) 7_666 5_666 ?
Cu3 Cu3 Cu4 90.14(3) 6_565 5_666 ?
Br2 Cu3 Cu2 125.02(3) . . ?
Br3 Cu3 Cu2 54.67(2) . . ?
Br1 Cu3 Cu2 124.50(3) . . ?
Br1 Cu3 Cu2 55.27(2) 7_666 . ?
Cu3 Cu3 Cu2 89.90(3) 6_565 . ?
Cu4 Cu3 Cu2 179.90(4) 5_666 . ?
Br2 Cu4 Br2 115.47(4) 5_666 . ?
Br2 Cu4 Br1 108.228(14) 5_666 6_565 ?
Br2 Cu4 Br1 109.981(12) . 6_565 ?
Br2 Cu4 Br1 109.981(12) 5_666 5_666 ?
Br2 Cu4 Br1 108.228(14) . 5_666 ?
Br1 Cu4 Br1 104.38(4) 6_565 5_666 ?
Br2 Cu4 Cu4 57.73(2) 5_666 5_666 ?
Br2 Cu4 Cu4 57.73(2) . 5_666 ?
Br1 Cu4 Cu4 127.81(2) 6_565 5_666 ?
Br1 Cu4 Cu4 127.81(2) 5_666 5_666 ?
Br2 Cu4 Cu3 54.897(18) 5_666 5_666 ?
Br2 Cu4 Cu3 124.93(3) . 5_666 ?
Br1 Cu4 Cu3 124.75(3) 6_565 5_666 ?
Br1 Cu4 Cu3 55.449(18) 5_666 5_666 ?
Cu4 Cu4 Cu3 89.86(3) 5_666 5_666 ?
Br2 Cu4 Cu3 124.93(3) 5_666 6_565 ?
Br2 Cu4 Cu3 54.897(18) . 6_565 ?
Br1 Cu4 Cu3 55.449(18) 6_565 6_565 ?
Br1 Cu4 Cu3 124.75(3) 5_666 6_565 ?
Cu4 Cu4 Cu3 89.86(3) 5_666 6_565 ?
Cu3 Cu4 Cu3 179.73(5) 5_666 6_565 ?
O4 K O4 45.64(10) 8_565 3_545 ?
O4 K O1 109.28(7) 8_565 4_645 ?
O4 K O1 76.74(7) 3_545 4_645 ?
O4 K O1 76.74(7) 8_565 7_665 ?
O4 K O1 109.28(7) 3_545 7_665 ?
O1 K O1 92.32(10) 4_645 7_665 ?
O4 K O2 92.17(7) 8_565 . ?
O4 K O2 109.81(8) 3_545 . ?
O1 K O2 152.78(7) 4_645 . ?
O1 K O2 109.24(7) 7_665 . ?
O4 K O2 109.81(8) 8_565 6_565 ?
O4 K O2 92.17(7) 3_545 6_565 ?
O1 K O2 109.24(7) 4_645 6_565 ?
O1 K O2 152.78(7) 7_665 6_565 ?
O2 K O2 45.67(9) . 6_565 ?
O4 K O3 152.71(7) 8_565 4_645 ?
O4 K O3 109.22(7) 3_545 4_645 ?
O1 K O3 45.59(6) 4_645 4_645 ?
O1 K O3 109.93(8) 7_665 4_645 ?
O2 K O3 109.36(7) . 4_645 ?
O2 K O3 76.79(7) 6_565 4_645 ?
O4 K O3 109.22(7) 8_565 7_665 ?
O4 K O3 152.71(7) 3_545 7_665 ?
O1 K O3 109.93(8) 4_645 7_665 ?
O1 K O3 45.59(6) 7_665 7_665 ?
O2 K O3 76.79(7) . 7_665 ?
O2 K O3 109.36(7) 6_565 7_665 ?
O3 K O3 92.34(10) 4_645 7_665 ?
O4 K C3 22.82(5) 8_565 3_545 ?
O4 K C3 22.82(5) 3_545 3_545 ?
O1 K C3 93.40(8) 4_645 3_545 ?
O1 K C3 93.40(8) 7_665 3_545 ?
O2 K C3 101.45(10) . 3_545 ?
O2 K C3 101.45(10) 6_565 3_545 ?
O3 K C3 131.45(6) 4_645 3_545 ?
O3 K C3 131.45(6) 7_665 3_545 ?
O4 K C2 101.41(10) 8_565 . ?
O4 K C2 101.41(10) 3_545 . ?
O1 K C2 131.50(5) 4_645 . ?
O1 K C2 131.50(5) 7_665 . ?
O2 K C2 22.84(5) . . ?
O2 K C2 22.84(5) 6_565 . ?
O3 K C2 93.50(8) 4_645 . ?
O3 K C2 93.50(8) 7_665 . ?
C3 K C2 102.01(12) 3_545 . ?
O4 K C1 131.49(8) 8_565 4_645 ?
O4 K C1 93.42(7) 3_545 4_645 ?
O1 K C1 22.77(7) 4_645 4_645 ?
O1 K C1 101.47(8) 7_665 4_645 ?
O2 K C1 131.62(8) . 4_645 ?
O2 K C1 93.51(7) 6_565 4_645 ?
O3 K C1 22.83(7) 4_645 4_645 ?
O3 K C1 101.51(8) 7_665 4_645 ?
C3 K C1 113.26(8) 3_545 4_645 ?
C2 K C1 113.40(8) . 4_645 ?
O4 K C1 93.42(7) 8_565 7_665 ?
O4 K C1 131.49(8) 3_545 7_665 ?
O1 K C1 101.47(8) 4_645 7_665 ?
O1 K C1 22.77(7) 7_665 7_665 ?
O2 K C1 93.51(7) . 7_665 ?
O2 K C1 131.62(8) 6_565 7_665 ?
O3 K C1 101.51(8) 4_645 7_665 ?
O3 K C1 22.83(7) 7_665 7_665 ?
C3 K C1 113.26(8) 3_545 7_665 ?
C2 K C1 113.40(8) . 7_665 ?
C1 K C1 101.98(12) 4_645 7_665 ?
C1 O1 Cu1 124.9(2) . . ?
C1 O1 K 97.06(19) . 7_665 ?
Cu1 O1 K 137.26(11) . 7_665 ?
C2 O2 Cu1 125.3(2) . . ?
C2 O2 K 96.7(2) . . ?
Cu1 O2 K 137.14(11) . . ?
C1 O3 Cu1 125.1(2) . 8_565 ?
C1 O3 K 96.94(19) . 7_665 ?
Cu1 O3 K 137.16(11) 8_565 7_665 ?
C3 O4 Cu1 125.3(2) . . ?
C3 O4 K 96.6(2) . 3_455 ?
Cu1 O4 K 137.21(11) . 3_455 ?
O1 C1 O3 120.4(3) . . ?
O1 C1 K 60.17(17) . 7_665 ?
O3 C1 K 60.23(17) . 7_665 ?
O1 C1 H1 119.8 . . ?
O3 C1 H1 119.8 . . ?
K C1 H1 177.9 7_665 . ?
O2 C2 O2 120.9(4) . 6_565 ?
O2 C2 K 60.5(2) . . ?
O2 C2 K 60.5(2) 6_565 . ?
O2 C2 H2 119.5 . . ?
O2 C2 H2 119.5 6_565 . ?
K C2 H2 178.2 . . ?
O4 C3 O4 121.0(5) . 6_575 ?
O4 C3 K 60.5(2) . 3_455 ?
O4 C3 K 60.5(2) 6_575 3_455 ?
O4 C3 H3 119.5 . . ?
O4 C3 H3 119.5 6_575 . ?
K C3 H3 178.4 3_455 . ?

_refine_diff_density_max         1.483
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.185


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: formic acid, ethanol'
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2412818'
loop_
_audit_author_name
_audit_author_address
'Yao Abusa'
;Iowa State University of Science of Technology
United States of America
;
_audit_update_record             
;
2024-12-24 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Rubidium copper bromine formate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         RbCu5Br4(COOH)4
_chemical_formula_sum            'C8 H8 Br8 Cu10 O16 Rb2'
_chemical_formula_weight         1805.76

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'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'

_cell_length_a                   11.4433(12)
_cell_length_b                   11.4550(13)
_cell_length_c                   12.6050(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.207(6)
_cell_angle_gamma                90
_cell_volume                     1608.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26426
_cell_measurement_theta_min      2.550
_cell_measurement_theta_max      27.496

_exptl_crystal_description       plate
_exptl_crystal_colour            'Dark yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.728
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0903
_exptl_crystal_size_mid          0.0841
_exptl_crystal_size_min          0.0438
_exptl_absorpt_coefficient_mu    19.472
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 photon CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26426
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.550
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1943
_reflns_number_gt                1563
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0126P)²+21.5710P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00160(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1943
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.182
_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
Rb1 Rb 0.75002(5) 0.000000 -0.00001(5) 0.00689(13) Uani 1 2 d S T P . .
Br1 Br 0.59735(3) 0.24951(4) 0.38931(3) 0.00943(12) Uani 1 1 d . . . . .
Br2 Br 0.65582(5) 0.500000 0.62482(5) 0.00938(14) Uani 1 2 d S T P . .
Br3 Br 0.84339(5) 0.500000 0.37515(5) 0.00945(14) Uani 1 2 d S T P . .
Cu1 Cu 0.54235(4) 0.24998(4) 0.16931(4) 0.00482(13) Uani 1 1 d . . . . .
Cu2 Cu 0.74920(7) 0.38584(7) 0.49979(7) 0.01705(17) Uani 0.75 1 d . . P . .
Cu3 Cu 1.000000 0.61362(10) 0.500000 0.0176(2) Uani 0.75 2 d S T P . .
Cu4 Cu 0.500000 0.38531(10) 0.500000 0.0167(2) Uani 0.75 2 d S T P . .
O1 O 0.6029(2) 0.4043(2) 0.1445(2) 0.0086(6) Uani 1 1 d . . . . .
O2 O 0.4691(2) 0.0957(2) 0.1443(2) 0.0089(6) Uani 1 1 d . . . . .
O3 O 0.6901(2) 0.1831(2) 0.1442(2) 0.0081(5) Uani 1 1 d . . . . .
O4 O 0.8820(2) 0.1831(2) 0.1444(2) 0.0077(5) Uani 1 1 d . . . . .
C1 C 0.5717(5) 0.500000 0.1779(5) 0.0077(11) Uani 1 2 d S T P . .
H1 H 0.523169 0.499999 0.229882 0.009 Uiso 1 2 calc R U P . .
C2 C 0.5171(5) 0.000000 0.1780(5) 0.0069(10) Uani 1 2 d S T P . .
H2 H 0.591560 -0.000001 0.230202 0.008 Uiso 1 2 calc R U P . .
C3 C 0.7947(3) 0.2236(3) 0.1782(3) 0.0064(7) Uani 1 1 d . . . . .
H3 H 0.807681 0.285462 0.229773 0.008 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
Rb1 O2 2.951(3) 5_655 ?
Rb1 O2 2.951(3) 2_655 ?
Rb1 O4 2.956(3) . ?
Rb1 O4 2.956(3) 6 ?
Rb1 O3 2.957(3) 6 ?
Rb1 O3 2.957(3) . ?
Rb1 O1 2.958(3) 4_645 ?
Rb1 O1 2.958(3) 7_655 ?
Rb1 C2 3.353(6) 5_655 ?
Rb1 C1 3.359(6) 7_655 ?
Rb1 C3 3.368(4) 6 ?
Rb1 C3 3.368(4) . ?
Br1 Cu2 2.5083(9) . ?
Br1 Cu4 2.5136(8) . ?
Br1 Cu2 2.5139(9) 7_656 ?
Br1 Cu3 2.5142(8) 3_445 ?
Br1 Cu1 2.6998(7) . ?
Br2 Cu4 2.4695(8) 5_666 ?
Br2 Cu4 2.4695(8) . ?
Br2 Cu2 2.4709(10) . ?
Br2 Cu2 2.4709(10) 6_565 ?
Br3 Cu3 2.4685(8) . ?
Br3 Cu3 2.4685(8) 5_766 ?
Br3 Cu2 2.4726(10) 6_565 ?
Br3 Cu2 2.4727(10) . ?
Cu1 O4 1.947(3) 8_455 ?
Cu1 O3 1.947(3) . ?
Cu1 O1 1.950(3) . ?
Cu1 O2 1.951(3) . ?
Cu2 Cu2 2.6154(16) 6_565 ?
Cu2 Cu4 2.8522(9) . ?
Cu2 Cu3 2.8694(9) 5_766 ?
Cu3 Cu3 2.603(2) 5_766 ?
Cu4 Cu4 2.627(2) 5_666 ?
O1 C1 1.256(4) . ?
O2 C2 1.256(4) . ?
O3 C3 1.264(5) . ?
O4 C3 1.261(5) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 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
O2 Rb1 O2 43.60(11) 5_655 2_655 ?
O2 Rb1 O4 152.32(8) 5_655 . ?
O2 Rb1 O4 111.02(8) 2_655 . ?
O2 Rb1 O4 111.02(8) 5_655 6 ?
O2 Rb1 O4 152.33(8) 2_655 6 ?
O4 Rb1 O4 90.37(11) . 6 ?
O2 Rb1 O3 80.32(8) 5_655 6 ?
O2 Rb1 O3 111.01(8) 2_655 6 ?
O4 Rb1 O3 106.39(8) . 6 ?
O4 Rb1 O3 43.59(7) 6 6 ?
O2 Rb1 O3 111.01(8) 5_655 . ?
O2 Rb1 O3 80.32(8) 2_655 . ?
O4 Rb1 O3 43.59(7) . . ?
O4 Rb1 O3 106.39(8) 6 . ?
O3 Rb1 O3 90.35(11) 6 . ?
O2 Rb1 O1 90.34(8) 5_655 4_645 ?
O2 Rb1 O1 106.33(8) 2_655 4_645 ?
O4 Rb1 O1 111.07(8) . 4_645 ?
O4 Rb1 O1 80.42(8) 6 4_645 ?
O3 Rb1 O1 111.10(8) 6 4_645 ?
O3 Rb1 O1 152.34(8) . 4_645 ?
O2 Rb1 O1 106.33(8) 5_655 7_655 ?
O2 Rb1 O1 90.34(8) 2_655 7_655 ?
O4 Rb1 O1 80.42(8) . 7_655 ?
O4 Rb1 O1 111.07(8) 6 7_655 ?
O3 Rb1 O1 152.35(8) 6 7_655 ?
O3 Rb1 O1 111.10(8) . 7_655 ?
O1 Rb1 O1 43.51(11) 4_645 7_655 ?
O2 Rb1 C2 21.80(6) 5_655 5_655 ?
O2 Rb1 C2 21.80(6) 2_655 5_655 ?
O4 Rb1 C2 132.19(6) . 5_655 ?
O4 Rb1 C2 132.19(6) 6 5_655 ?
O3 Rb1 C2 96.16(9) 6 5_655 ?
O3 Rb1 C2 96.16(9) . 5_655 ?
O1 Rb1 C2 98.52(11) 4_645 5_655 ?
O1 Rb1 C2 98.52(11) 7_655 5_655 ?
O2 Rb1 C1 98.56(11) 5_655 7_655 ?
O2 Rb1 C1 98.56(11) 2_655 7_655 ?
O4 Rb1 C1 96.22(9) . 7_655 ?
O4 Rb1 C1 96.22(9) 6 7_655 ?
O3 Rb1 C1 132.22(6) 6 7_655 ?
O3 Rb1 C1 132.22(6) . 7_655 ?
O1 Rb1 C1 21.76(5) 4_645 7_655 ?
O1 Rb1 C1 21.76(5) 7_655 7_655 ?
C2 Rb1 C1 98.82(14) 5_655 7_655 ?
O2 Rb1 C3 96.12(8) 5_655 6 ?
O2 Rb1 C3 132.18(9) 2_655 6 ?
O4 Rb1 C3 98.65(9) . 6 ?
O4 Rb1 C3 21.77(8) 6 6 ?
O3 Rb1 C3 21.83(8) 6 6 ?
O3 Rb1 C3 98.66(9) . 6 ?
O1 Rb1 C3 96.17(8) 4_645 6 ?
O1 Rb1 C3 132.17(9) 7_655 6 ?
C2 Rb1 C3 114.99(8) 5_655 6 ?
C1 Rb1 C3 114.99(8) 7_655 6 ?
O2 Rb1 C3 132.18(9) 5_655 . ?
O2 Rb1 C3 96.12(8) 2_655 . ?
O4 Rb1 C3 21.77(8) . . ?
O4 Rb1 C3 98.65(9) 6 . ?
O3 Rb1 C3 98.67(9) 6 . ?
O3 Rb1 C3 21.83(8) . . ?
O1 Rb1 C3 132.17(9) 4_645 . ?
O1 Rb1 C3 96.17(8) 7_655 . ?
C2 Rb1 C3 114.99(9) 5_655 . ?
C1 Rb1 C3 114.99(8) 7_655 . ?
C3 Rb1 C3 99.03(13) 6 . ?
Cu2 Br1 Cu4 69.22(3) . . ?
Cu2 Br1 Cu2 76.58(3) . 7_656 ?
Cu4 Br1 Cu2 114.51(3) . 7_656 ?
Cu2 Br1 Cu3 114.58(3) . 3_445 ?
Cu4 Br1 Cu3 76.49(3) . 3_445 ?
Cu2 Br1 Cu3 69.59(3) 7_656 3_445 ?
Cu2 Br1 Cu1 122.57(3) . . ?
Cu4 Br1 Cu1 122.69(2) . . ?
Cu2 Br1 Cu1 122.80(3) 7_656 . ?
Cu3 Br1 Cu1 122.85(2) 3_445 . ?
Cu4 Br2 Cu4 64.28(5) 5_666 . ?
Cu4 Br2 Cu2 103.28(3) 5_666 . ?
Cu4 Br2 Cu2 70.53(2) . . ?
Cu4 Br2 Cu2 70.53(2) 5_666 6_565 ?
Cu4 Br2 Cu2 103.28(3) . 6_565 ?
Cu2 Br2 Cu2 63.91(4) . 6_565 ?
Cu3 Br3 Cu3 63.64(5) . 5_766 ?
Cu3 Br3 Cu2 71.00(3) . 6_565 ?
Cu3 Br3 Cu2 103.42(3) 5_766 6_565 ?
Cu3 Br3 Cu2 103.42(3) . . ?
Cu3 Br3 Cu2 71.00(3) 5_766 . ?
Cu2 Br3 Cu2 63.86(4) 6_565 . ?
O4 Cu1 O3 161.89(12) 8_455 . ?
O4 Cu1 O1 88.48(12) 8_455 . ?
O3 Cu1 O1 88.67(12) . . ?
O4 Cu1 O2 88.66(12) 8_455 . ?
O3 Cu1 O2 88.53(12) . . ?
O1 Cu1 O2 161.93(13) . . ?
O4 Cu1 Br1 98.99(9) 8_455 . ?
O3 Cu1 Br1 99.13(9) . . ?
O1 Cu1 Br1 99.14(9) . . ?
O2 Cu1 Br1 98.93(9) . . ?
Br2 Cu2 Br3 116.12(3) . . ?
Br2 Cu2 Br1 109.75(3) . . ?
Br3 Cu2 Br1 108.89(4) . . ?
Br2 Cu2 Br1 108.70(4) . 7_656 ?
Br3 Cu2 Br1 109.21(3) . 7_656 ?
Br1 Cu2 Br1 103.41(3) . 7_656 ?
Br2 Cu2 Cu2 58.05(2) . 6_565 ?
Br3 Cu2 Cu2 58.07(2) . 6_565 ?
Br1 Cu2 Cu2 128.51(2) . 6_565 ?
Br1 Cu2 Cu2 128.08(2) 7_656 6_565 ?
Br2 Cu2 Cu4 54.72(3) . . ?
Br3 Cu2 Cu4 125.65(4) . . ?
Br1 Cu2 Cu4 55.48(3) . . ?
Br1 Cu2 Cu4 124.73(4) 7_656 . ?
Cu2 Cu2 Cu4 90.12(3) 6_565 . ?
Br2 Cu2 Cu3 125.20(4) . 5_766 ?
Br3 Cu2 Cu3 54.43(2) . 5_766 ?
Br1 Cu2 Cu3 124.59(4) . 5_766 ?
Br1 Cu2 Cu3 55.21(3) 7_656 5_766 ?
Cu2 Cu2 Cu3 89.88(3) 6_565 5_766 ?
Cu4 Cu2 Cu3 179.89(4) . 5_766 ?
Br3 Cu3 Br3 116.36(5) . 5_766 ?
Br3 Cu3 Br1 109.332(16) . 4_656 ?
Br3 Cu3 Br1 108.774(17) 5_766 4_656 ?
Br3 Cu3 Br1 108.774(17) . 3 ?
Br3 Cu3 Br1 109.332(17) 5_766 3 ?
Br1 Cu3 Br1 103.49(5) 4_656 3 ?
Br3 Cu3 Cu3 58.18(2) . 5_766 ?
Br3 Cu3 Cu3 58.18(2) 5_766 5_766 ?
Br1 Cu3 Cu3 128.26(2) 4_656 5_766 ?
Br1 Cu3 Cu3 128.26(2) 3 5_766 ?
Br3 Cu3 Cu2 125.59(3) . 5_766 ?
Br3 Cu3 Cu2 54.57(2) 5_766 5_766 ?
Br1 Cu3 Cu2 124.61(4) 4_656 5_766 ?
Br1 Cu3 Cu2 55.20(2) 3 5_766 ?
Cu3 Cu3 Cu2 90.12(3) 5_766 5_766 ?
Br3 Cu3 Cu2 54.57(2) . 6_565 ?
Br3 Cu3 Cu2 125.59(3) 5_766 6_565 ?
Br1 Cu3 Cu2 55.20(2) 4_656 6_565 ?
Br1 Cu3 Cu2 124.61(3) 3 6_565 ?
Cu3 Cu3 Cu2 90.12(3) 5_766 6_565 ?
Cu2 Cu3 Cu2 179.75(6) 5_766 6_565 ?
Br2 Cu4 Br2 115.72(5) 5_666 . ?
Br2 Cu4 Br1 109.622(16) 5_666 2_656 ?
Br2 Cu4 Br1 108.824(17) . 2_656 ?
Br2 Cu4 Br1 108.823(17) 5_666 . ?
Br2 Cu4 Br1 109.622(16) . . ?
Br1 Cu4 Br1 103.53(5) 2_656 . ?
Br2 Cu4 Cu4 57.86(2) 5_666 5_666 ?
Br2 Cu4 Cu4 57.86(2) . 5_666 ?
Br1 Cu4 Cu4 128.24(2) 2_656 5_666 ?
Br1 Cu4 Cu4 128.24(2) . 5_666 ?
Br2 Cu4 Cu2 125.08(3) 5_666 . ?
Br2 Cu4 Cu2 54.76(2) . . ?
Br1 Cu4 Cu2 124.88(3) 2_656 . ?
Br1 Cu4 Cu2 55.30(2) . . ?
Cu4 Cu4 Cu2 89.88(3) 5_666 . ?
Br2 Cu4 Cu2 54.76(2) 5_666 2_656 ?
Br2 Cu4 Cu2 125.08(3) . 2_656 ?
Br1 Cu4 Cu2 55.30(2) 2_656 2_656 ?
Br1 Cu4 Cu2 124.88(3) . 2_656 ?
Cu4 Cu4 Cu2 89.88(3) 5_666 2_656 ?
Cu2 Cu4 Cu2 179.76(6) . 2_656 ?
C1 O1 Cu1 126.8(3) . . ?
C1 O1 Rb1 97.4(3) . 7_655 ?
Cu1 O1 Rb1 135.07(13) . 7_655 ?
C2 O2 Cu1 126.7(3) . . ?
C2 O2 Rb1 97.4(3) . 5_655 ?
Cu1 O2 Rb1 135.18(13) . 5_655 ?
C3 O3 Cu1 126.2(3) . . ?
C3 O3 Rb1 97.7(2) . . ?
Cu1 O3 Rb1 135.30(13) . . ?
C3 O4 Cu1 126.2(3) . 8 ?
C3 O4 Rb1 97.8(2) . . ?
Cu1 O4 Rb1 135.15(13) 8 . ?
O1 C1 O1 121.6(5) 6_565 . ?
O1 C1 Rb1 60.8(3) 6_565 7_655 ?
O1 C1 Rb1 60.8(3) . 7_655 ?
O1 C1 H1 119.2 6_565 . ?
O1 C1 H1 119.2 . . ?
Rb1 C1 H1 178.4 7_655 . ?
O2 C2 O2 121.5(5) . 6 ?
O2 C2 Rb1 60.8(3) . 5_655 ?
O2 C2 Rb1 60.8(3) 6 5_655 ?
O2 C2 H2 119.2 . . ?
O2 C2 H2 119.2 6 . ?
Rb1 C2 H2 178.2 5_655 . ?
O4 C3 O3 120.9(4) . . ?
O4 C3 Rb1 60.4(2) . . ?
O3 C3 Rb1 60.5(2) . . ?
O4 C3 H3 119.6 . . ?
O3 C3 H3 119.6 . . ?
Rb1 C3 H3 178.7 . . ?

_refine_diff_density_max         1.297
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.359


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: formic acid, ethanol'
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2412819'
loop_
_audit_author_name
_audit_author_address
'Yao Abusa'
;Iowa State University
United States of America
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT110_shelx               
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: Solution in C2/m was attepted - not successful.
;
_vrf_PLAT112_shelx               
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         A        100 %Fit  
RESPONSE: Solution in C2/m was attepted - not successful.
;
_vrf_PLAT113_shelx               
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       C2/m Check 
RESPONSE: Synchrotron PXRD confirm P2(1)/c space group not C2/m.
;
_vrf_PLAT220_shelx               
;
PROBLEM: NonSolvent   Resd 1 Cu   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This is partially occupied site with small s.o.f.
;
_vrf_PLAT780_shelx               
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: Because partially occupied sites were ignored.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Sodium copper bromine formate'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H4 Br4 Cu5 Na O8'
_chemical_formula_weight         840.40

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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_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                   12.1357(7)
_cell_length_b                   11.1746(5)
_cell_length_c                   11.1684(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.214(2)
_cell_angle_gamma                90
_cell_volume                     1474.46(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33941
_cell_measurement_theta_min      2.509
_cell_measurement_theta_max      27.499

_exptl_crystal_description       plate
_exptl_crystal_colour            'Dark yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.786
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0789
_exptl_crystal_size_mid          0.0525
_exptl_crystal_size_min          0.0387
_exptl_absorpt_coefficient_mu    17.993
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture D8 phtotn CMOS detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33941
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3401
_reflns_number_gt                2161
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0239P)²+3.6013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00100(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3401
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.36869(3) -0.00077(6) -0.15598(3) 0.00815(9) Uani 1 1 d . . . . .
Br2 Br 0.37824(9) 0.24804(2) 0.10041(7) 0.00783(19) Uani 1 1 d . . . . .
Br3 Br 0.36882(3) 0.49933(6) -0.15669(3) 0.00814(9) Uani 1 1 d . . . . .
Br4 Br 0.37840(9) 0.74745(2) 0.10062(7) 0.00835(19) Uani 1 1 d . . . . .
Cu1 Cu 0.14812(9) 0.25130(3) 0.03670(8) 0.0048(2) Uani 1 1 d . . . . .
Cu2 Cu 0.14798(9) 0.75123(3) 0.03683(8) 0.0042(2) Uani 1 1 d . . . . .
Cu3 Cu 0.49912(11) 0.62141(4) 0.49764(9) 0.01342(11) Uani 1 1 d . . . . .
Cu4 Cu 0.50069(11) 0.62085(4) 0.00219(9) 0.01350(11) Uani 1 1 d . . . . .
Cu5 Cu 0.50000(9) 0.39119(4) 0.25036(8) 0.01180(12) Uani 0.9414(17) 1 d . . P .
.
Cu6 Cu 0.499(2) 0.6136(11) 0.252(2) 0.046(3) Uani 0.0586(17) 1 d . . P . .
Na1 Na 0.00003(11) 0.50004(8) 0.75014(10) 0.0093(3) Uani 1 1 d . . . . .
O1 O 0.1250(2) -0.09695(19) 0.11529(19) 0.0065(5) Uani 1 1 d . . . . .
O2 O 0.1247(2) 0.09920(19) 0.1149(2) 0.0066(5) Uani 1 1 d . . . . .
O3 O 0.1236(2) 0.16765(19) -0.1209(2) 0.0068(5) Uani 1 1 d . . . . .
O4 O 0.1254(2) 0.33457(19) 0.18322(19) 0.0065(5) Uani 1 1 d . . . . .
O5 O 0.1243(2) 0.40287(19) -0.05313(19) 0.0068(5) Uani 1 1 d . . . . .
O6 O 0.1239(2) 0.59933(19) -0.05250(19) 0.0064(5) Uani 1 1 d . . . . .
O7 O 0.1241(2) 0.66712(19) 0.18271(19) 0.0059(5) Uani 1 1 d . . . . .
O8 O 0.1245(2) 0.83413(19) -0.1211(2) 0.0069(5) Uani 1 1 d . . . . .
C1 C 0.1594(3) 0.0012(3) 0.0807(3) 0.0050(6) Uani 1 1 d . . . . .
H1 H 0.211512 0.001232 0.028866 0.006 Uiso 1 1 calc R U . . .
C2 C 0.1593(3) 0.2079(3) -0.2107(3) 0.0062(6) Uani 1 1 d . . . . .
H2 H 0.212783 0.271365 -0.197775 0.007 Uiso 1 1 calc R U . . .
C3 C 0.1587(3) 0.5014(3) -0.0022(3) 0.0065(6) Uani 1 1 d . . . . .
H3 H 0.211582 0.501354 0.075003 0.008 Uiso 1 1 calc R U . . .
C4 C 0.1590(3) 0.7919(3) -0.2108(3) 0.0057(6) Uani 1 1 d . . . . .
H4 H 0.212088 0.728055 -0.197456 0.007 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 Cu6 2.42(2) 4_565 ?
Br1 Cu5 2.4280(10) 4_565 ?
Br1 Cu3 2.4545(11) 4_565 ?
Br1 Cu3 2.5036(11) 2_645 ?
Br2 Cu6 2.46(2) 2_645 ?
Br2 Cu3 2.4823(11) 2_645 ?
Br2 Cu4 2.5273(11) 3_665 ?
Br2 Cu5 2.5328(11) . ?
Br2 Cu1 2.7199(15) . ?
Br3 Cu5 2.4262(10) 3_665 ?
Br3 Cu4 2.4576(11) 3_665 ?
Br3 Cu6 2.47(2) 3_665 ?
Br3 Cu4 2.5010(11) . ?
Br4 Cu6 2.47(2) . ?
Br4 Cu4 2.4816(11) . ?
Br4 Cu3 2.5274(11) 4_575 ?
Br4 Cu5 2.5308(11) 2_655 ?
Br4 Cu2 2.7236(15) . ?
Cu1 O3 1.955(2) . ?
Cu1 O4 1.956(2) . ?
Cu1 O5 1.956(2) . ?
Cu1 O2 1.961(2) . ?
Cu2 O8 1.954(2) . ?
Cu2 O6 1.957(2) . ?
Cu2 O1 1.958(2) 1_565 ?
Cu2 O7 1.959(2) . ?
Cu3 Cu3 2.7139(9) 3_666 ?
Cu3 Cu6 2.74(2) . ?
Cu3 Cu5 2.8157(13) 3_666 ?
Cu3 Cu4 2.8805(7) 4_576 ?
Cu4 Cu4 2.7014(9) 3_665 ?
Cu4 Cu6 2.80(2) . ?
Cu4 Cu5 2.8217(13) 3_665 ?
Cu5 Cu6 2.486(12) . ?
Na1 O5 2.601(3) 1_556 ?
Na1 O1 2.605(2) 4_566 ?
Na1 O8 2.609(3) 2_545 ?
Na1 O4 2.609(2) 3_566 ?
Na1 O6 2.614(2) 1_556 ?
Na1 O7 2.615(2) 3_566 ?
Na1 O2 2.616(2) 4_566 ?
Na1 O3 2.618(3) 2 ?
Na1 C3 2.987(3) 1_556 ?
Na1 C2 2.990(4) 2 ?
Na1 C4 2.990(3) 2_545 ?
Na1 C1 2.999(3) 4_566 ?
O1 C1 1.265(4) . ?
O2 C1 1.263(4) . ?
O3 C2 1.262(4) . ?
O4 C2 1.255(4) 4_566 ?
O5 C3 1.265(4) . ?
O6 C3 1.259(4) . ?
O7 C4 1.255(4) 4_576 ?
O8 C4 1.262(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 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
Cu6 Br1 Cu5 61.6(3) 4_565 4_565 ?
Cu6 Br1 Cu3 68.3(6) 4_565 4_565 ?
Cu5 Br1 Cu3 101.32(4) 4_565 4_565 ?
Cu6 Br1 Cu3 102.0(6) 4_565 2_645 ?
Cu5 Br1 Cu3 69.61(3) 4_565 2_645 ?
Cu3 Br1 Cu3 66.363(19) 4_565 2_645 ?
Cu6 Br2 Cu3 67.3(5) 2_645 2_645 ?
Cu6 Br2 Cu4 109.3(5) 2_645 3_665 ?
Cu3 Br2 Cu4 70.19(4) 2_645 3_665 ?
Cu6 Br2 Cu5 76.8(4) 2_645 . ?
Cu3 Br2 Cu5 109.49(5) 2_645 . ?
Cu4 Br2 Cu5 67.78(3) 3_665 . ?
Cu6 Br2 Cu1 127.7(5) 2_645 . ?
Cu3 Br2 Cu1 125.13(4) 2_645 . ?
Cu4 Br2 Cu1 122.83(4) 3_665 . ?
Cu5 Br2 Cu1 124.99(4) . . ?
Cu5 Br3 Cu4 101.38(4) 3_665 3_665 ?
Cu5 Br3 Cu6 61.0(4) 3_665 3_665 ?
Cu4 Br3 Cu6 69.3(5) 3_665 3_665 ?
Cu5 Br3 Cu4 69.86(3) 3_665 . ?
Cu4 Br3 Cu4 66.014(19) 3_665 . ?
Cu6 Br3 Cu4 102.2(6) 3_665 . ?
Cu6 Br4 Cu4 68.9(5) . . ?
Cu6 Br4 Cu3 110.4(6) . 4_575 ?
Cu4 Br4 Cu3 70.20(4) . 4_575 ?
Cu6 Br4 Cu5 76.6(5) . 2_655 ?
Cu4 Br4 Cu5 109.59(5) . 2_655 ?
Cu3 Br4 Cu5 67.65(3) 4_575 2_655 ?
Cu6 Br4 Cu2 126.8(6) . . ?
Cu4 Br4 Cu2 125.11(4) . . ?
Cu3 Br4 Cu2 122.63(4) 4_575 . ?
Cu5 Br4 Cu2 124.86(4) 2_655 . ?
O3 Cu1 O4 163.61(12) . . ?
O3 Cu1 O5 88.73(9) . . ?
O4 Cu1 O5 89.12(9) . . ?
O3 Cu1 O2 88.80(9) . . ?
O4 Cu1 O2 88.70(9) . . ?
O5 Cu1 O2 163.61(12) . . ?
O3 Cu1 Br2 99.48(8) . . ?
O4 Cu1 Br2 96.89(8) . . ?
O5 Cu1 Br2 99.69(8) . . ?
O2 Cu1 Br2 96.70(8) . . ?
O8 Cu2 O6 88.69(9) . . ?
O8 Cu2 O1 89.25(9) . 1_565 ?
O6 Cu2 O1 163.68(12) . 1_565 ?
O8 Cu2 O7 163.56(12) . . ?
O6 Cu2 O7 88.55(9) . . ?
O1 Cu2 O7 88.87(9) 1_565 . ?
O8 Cu2 Br4 99.92(8) . . ?
O6 Cu2 Br4 98.31(8) . . ?
O1 Cu2 Br4 97.99(8) 1_565 . ?
O7 Cu2 Br4 96.51(8) . . ?
Br1 Cu3 Br2 111.14(4) 4_566 2_655 ?
Br1 Cu3 Br1 113.636(19) 4_566 2_655 ?
Br2 Cu3 Br1 105.69(5) 2_655 2_655 ?
Br1 Cu3 Br4 106.76(5) 4_566 4_576 ?
Br2 Cu3 Br4 109.79(2) 2_655 4_576 ?
Br1 Cu3 Br4 109.83(4) 2_655 4_576 ?
Br1 Cu3 Cu3 57.68(4) 4_566 3_666 ?
Br2 Cu3 Cu3 125.15(6) 2_655 3_666 ?
Br1 Cu3 Cu3 55.95(4) 2_655 3_666 ?
Br4 Cu3 Cu3 125.01(6) 4_576 3_666 ?
Br1 Cu3 Cu6 55.3(5) 4_566 . ?
Br2 Cu3 Cu6 56.0(5) 2_655 . ?
Br1 Cu3 Cu6 122.9(4) 2_655 . ?
Br4 Cu3 Cu6 127.2(4) 4_576 . ?
Cu3 Cu3 Cu6 89.2(3) 3_666 . ?
Br1 Cu3 Cu5 121.72(4) 4_566 3_666 ?
Br2 Cu3 Cu5 127.14(4) 2_655 3_666 ?
Br1 Cu3 Cu5 53.93(3) 2_655 3_666 ?
Br4 Cu3 Cu5 56.23(3) 4_576 3_666 ?
Cu3 Cu3 Cu5 86.12(4) 3_666 3_666 ?
Cu6 Cu3 Cu5 175.3(3) . 3_666 ?
Br1 Cu3 Cu4 124.20(3) 4_566 4_576 ?
Br2 Cu3 Cu4 55.64(2) 2_655 4_576 ?
Br1 Cu3 Cu4 122.16(2) 2_655 4_576 ?
Br4 Cu3 Cu4 54.15(2) 4_576 4_576 ?
Cu3 Cu3 Cu4 177.90(5) 3_666 4_576 ?
Cu6 Cu3 Cu4 92.7(3) . 4_576 ?
Cu5 Cu3 Cu4 91.942(16) 3_666 4_576 ?
Br3 Cu4 Br4 110.80(4) 3_665 . ?
Br3 Cu4 Br3 113.986(19) 3_665 . ?
Br4 Cu4 Br3 105.86(5) . . ?
Br3 Cu4 Br2 106.68(5) 3_665 3_665 ?
Br4 Cu4 Br2 109.81(2) . 3_665 ?
Br3 Cu4 Br2 109.70(4) . 3_665 ?
Br3 Cu4 Cu4 57.77(4) 3_665 3_665 ?
Br4 Cu4 Cu4 125.17(6) . 3_665 ?
Br3 Cu4 Cu4 56.22(4) . 3_665 ?
Br2 Cu4 Cu4 124.98(6) 3_665 3_665 ?
Br3 Cu4 Cu6 55.6(4) 3_665 . ?
Br4 Cu4 Cu6 55.4(4) . . ?
Br3 Cu4 Cu6 122.9(5) . . ?
Br2 Cu4 Cu6 127.4(5) 3_665 . ?
Cu4 Cu4 Cu6 89.3(3) 3_665 . ?
Br3 Cu4 Cu5 122.00(4) 3_665 3_665 ?
Br4 Cu4 Cu5 127.20(4) . 3_665 ?
Br3 Cu4 Cu5 53.83(3) . 3_665 ?
Br2 Cu4 Cu5 56.20(3) 3_665 3_665 ?
Cu4 Cu4 Cu5 86.31(4) 3_665 3_665 ?
Cu6 Cu4 Cu5 175.6(3) . 3_665 ?
Br3 Cu4 Cu3 124.02(3) 3_665 4_575 ?
Br4 Cu4 Cu3 55.64(2) . 4_575 ?
Br3 Cu4 Cu3 121.99(2) . 4_575 ?
Br2 Cu4 Cu3 54.17(2) 3_665 4_575 ?
Cu4 Cu4 Cu3 177.99(5) 3_665 4_575 ?
Cu6 Cu4 Cu3 92.6(3) . 4_575 ?
Cu5 Cu4 Cu3 91.808(16) 3_665 4_575 ?
Br3 Cu5 Br1 119.43(2) 3_665 4_566 ?
Br3 Cu5 Cu6 60.4(6) 3_665 . ?
Br1 Cu5 Cu6 59.1(6) 4_566 . ?
Br3 Cu5 Br4 105.20(5) 3_665 2_645 ?
Br1 Cu5 Br4 112.22(4) 4_566 2_645 ?
Cu6 Cu5 Br4 129.2(7) . 2_645 ?
Br3 Cu5 Br2 111.99(4) 3_665 . ?
Br1 Cu5 Br2 105.20(5) 4_566 . ?
Cu6 Cu5 Br2 129.4(7) . . ?
Br4 Cu5 Br2 101.438(18) 2_645 . ?
Br3 Cu5 Cu3 127.11(4) 3_665 3_666 ?
Br1 Cu5 Cu3 56.46(3) 4_566 3_666 ?
Cu6 Cu5 Cu3 92.3(5) . 3_666 ?
Br4 Cu5 Cu3 56.12(3) 2_645 3_666 ?
Br2 Cu5 Cu3 119.84(4) . 3_666 ?
Br3 Cu5 Cu4 56.32(3) 3_665 3_665 ?
Br1 Cu5 Cu4 127.04(4) 4_566 3_665 ?
Cu6 Cu5 Cu4 93.3(5) . 3_665 ?
Br4 Cu5 Cu4 119.68(4) 2_645 3_665 ?
Br2 Cu5 Cu4 56.01(3) . 3_665 ?
Cu3 Cu5 Cu4 174.40(3) 3_666 3_665 ?
Br1 Cu6 Br2 112.9(9) 4_566 2_655 ?
Br1 Cu6 Br3 117.9(5) 4_566 3_665 ?
Br2 Cu6 Br3 104.3(11) 2_655 3_665 ?
Br1 Cu6 Br4 105.3(11) 4_566 . ?
Br2 Cu6 Br4 105.2(5) 2_655 . ?
Br3 Cu6 Br4 110.7(9) 3_665 . ?
Br1 Cu6 Cu5 59.3(4) 4_566 . ?
Br2 Cu6 Cu5 127.8(10) 2_655 . ?
Br3 Cu6 Cu5 58.6(3) 3_665 . ?
Br4 Cu6 Cu5 127.0(11) . . ?
Br1 Cu6 Cu3 56.4(5) 4_566 . ?
Br2 Cu6 Cu3 56.7(5) 2_655 . ?
Br3 Cu6 Cu3 126.7(9) 3_665 . ?
Br4 Cu6 Cu3 122.1(7) . . ?
Cu5 Cu6 Cu3 92.4(6) . . ?
Br1 Cu6 Cu4 126.2(10) 4_566 . ?
Br2 Cu6 Cu4 120.4(8) 2_655 . ?
Br3 Cu6 Cu4 55.2(4) 3_665 . ?
Br4 Cu6 Cu4 55.7(5) . . ?
Cu5 Cu6 Cu4 91.0(6) . . ?
Cu3 Cu6 Cu4 176.5(6) . . ?
O5 Na1 O1 111.11(9) 1_556 4_566 ?
O5 Na1 O8 108.72(8) 1_556 2_545 ?
O1 Na1 O8 108.44(8) 4_566 2_545 ?
O5 Na1 O4 108.56(8) 1_556 3_566 ?
O1 Na1 O4 108.98(7) 4_566 3_566 ?
O8 Na1 O4 111.03(9) 2_545 3_566 ?
O5 Na1 O6 49.79(7) 1_556 1_556 ?
O1 Na1 O6 90.71(8) 4_566 1_556 ?
O8 Na1 O6 156.42(8) 2_545 1_556 ?
O4 Na1 O6 73.71(8) 3_566 1_556 ?
O5 Na1 O7 73.76(8) 1_556 3_566 ?
O1 Na1 O7 155.86(8) 4_566 3_566 ?
O8 Na1 O7 49.59(7) 2_545 3_566 ?
O4 Na1 O7 90.70(8) 3_566 3_566 ?
O6 Na1 O7 108.62(8) 1_556 3_566 ?
O5 Na1 O2 90.61(8) 1_556 4_566 ?
O1 Na1 O2 49.65(7) 4_566 4_566 ?
O8 Na1 O2 73.63(8) 2_545 4_566 ?
O4 Na1 O2 156.52(8) 3_566 4_566 ?
O6 Na1 O2 111.70(9) 1_556 4_566 ?
O7 Na1 O2 108.05(7) 3_566 4_566 ?
O5 Na1 O3 155.91(8) 1_556 2 ?
O1 Na1 O3 73.74(8) 4_566 2 ?
O8 Na1 O3 90.98(8) 2_545 2 ?
O4 Na1 O3 49.60(7) 3_566 2 ?
O6 Na1 O3 107.93(7) 1_556 2 ?
O7 Na1 O3 111.96(9) 3_566 2 ?
O2 Na1 O3 108.63(8) 4_566 2 ?
O5 Na1 C3 24.96(8) 1_556 1_556 ?
O1 Na1 C3 101.30(9) 4_566 1_556 ?
O8 Na1 C3 133.21(9) 2_545 1_556 ?
O4 Na1 C3 91.56(8) 3_566 1_556 ?
O6 Na1 C3 24.84(8) 1_556 1_556 ?
O7 Na1 C3 91.70(8) 3_566 1_556 ?
O2 Na1 C3 101.60(9) 4_566 1_556 ?
O3 Na1 C3 132.37(9) 2 1_556 ?
O5 Na1 C2 132.79(9) 1_556 2 ?
O1 Na1 C2 91.97(8) 4_566 2 ?
O8 Na1 C2 101.36(9) 2_545 2 ?
O4 Na1 C2 24.72(8) 3_566 2 ?
O6 Na1 C2 91.29(8) 1_556 2 ?
O7 Na1 C2 101.63(9) 3_566 2 ?
O2 Na1 C2 133.18(9) 4_566 2 ?
O3 Na1 C2 24.90(8) 2 2 ?
C3 Na1 C2 113.01(9) 1_556 2 ?
O5 Na1 C4 91.69(8) 1_556 2_545 ?
O1 Na1 C4 132.83(8) 4_566 2_545 ?
O8 Na1 C4 24.88(8) 2_545 2_545 ?
O4 Na1 C4 101.19(9) 3_566 2_545 ?
O6 Na1 C4 132.97(9) 1_556 2_545 ?
O7 Na1 C4 24.73(8) 3_566 2_545 ?
O2 Na1 C4 91.39(8) 4_566 2_545 ?
O3 Na1 C4 101.90(9) 2 2_545 ?
C3 Na1 C4 113.44(9) 1_556 2_545 ?
C2 Na1 C4 102.05(9) 2 2_545 ?
O5 Na1 C1 101.42(9) 1_556 4_566 ?
O1 Na1 C1 24.83(8) 4_566 4_566 ?
O8 Na1 C1 91.36(8) 2_545 4_566 ?
O4 Na1 C1 133.30(9) 3_566 4_566 ?
O6 Na1 C1 101.80(9) 1_556 4_566 ?
O7 Na1 C1 132.41(8) 3_566 4_566 ?
O2 Na1 C1 24.82(8) 4_566 4_566 ?
O3 Na1 C1 91.53(8) 2 4_566 ?
C3 Na1 C1 102.23(9) 1_556 4_566 ?
C2 Na1 C1 113.54(9) 2 4_566 ?
C4 Na1 C1 113.03(9) 2_545 4_566 ?
C1 O1 Cu2 121.59(19) . 1_545 ?
C1 O1 Na1 95.30(18) . 4_565 ?
Cu2 O1 Na1 141.27(11) 1_545 4_565 ?
C1 O2 Cu1 121.62(19) . . ?
C1 O2 Na1 94.81(18) . 4_565 ?
Cu1 O2 Na1 141.84(11) . 4_565 ?
C2 O3 Cu1 122.4(2) . . ?
C2 O3 Na1 94.27(19) . 2_545 ?
Cu1 O3 Na1 142.03(11) . 2_545 ?
C2 O4 Cu1 122.1(2) 4_566 . ?
C2 O4 Na1 94.89(18) 4_566 3_566 ?
Cu1 O4 Na1 141.14(12) . 3_566 ?
C3 O5 Cu1 121.9(2) . . ?
C3 O5 Na1 94.85(18) . 1_554 ?
Cu1 O5 Na1 141.62(12) . 1_554 ?
C3 O6 Cu2 122.1(2) . . ?
C3 O6 Na1 94.39(18) . 1_554 ?
Cu2 O6 Na1 142.01(12) . 1_554 ?
C4 O7 Cu2 122.1(2) 4_576 . ?
C4 O7 Na1 94.63(18) 4_576 3_566 ?
Cu2 O7 Na1 141.79(11) . 3_566 ?
C4 O8 Cu2 122.2(2) . . ?
C4 O8 Na1 94.72(19) . 2 ?
Cu2 O8 Na1 141.45(11) . 2 ?
O2 C1 O1 120.2(3) . . ?
O2 C1 Na1 60.37(15) . 4_565 ?
O1 C1 Na1 59.86(15) . 4_565 ?
O2 C1 H1 119.9 . . ?
O1 C1 H1 119.9 . . ?
Na1 C1 H1 178.5 4_565 . ?
O4 C2 O3 121.2(3) 4_565 . ?
O4 C2 Na1 60.39(17) 4_565 2_545 ?
O3 C2 Na1 60.83(17) . 2_545 ?
O4 C2 H2 119.4 4_565 . ?
O3 C2 H2 119.4 . . ?
Na1 C2 H2 177.4 2_545 . ?
O6 C3 O5 120.9(3) . . ?
O6 C3 Na1 60.77(16) . 1_554 ?
O5 C3 Na1 60.19(16) . 1_554 ?
O6 C3 H3 119.5 . . ?
O5 C3 H3 119.5 . . ?
Na1 C3 H3 177.8 1_554 . ?
O7 C4 O8 121.0(3) 4_575 . ?
O7 C4 Na1 60.65(16) 4_575 2 ?
O8 C4 Na1 60.40(17) . 2 ?
O7 C4 H4 119.5 4_575 . ?
O8 C4 H4 119.5 . . ?
Na1 C4 H4 177.6 2 . ?

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
Cu1 O2 C1 O1 -166.4(2) . . . . ?
Na1 O2 C1 O1 1.7(3) 4_565 . . . ?
Cu1 O2 C1 Na1 -168.1(2) . . . 4_565 ?
Cu2 O1 C1 O2 165.9(2) 1_545 . . . ?
Na1 O1 C1 O2 -1.7(3) 4_565 . . . ?
Cu2 O1 C1 Na1 167.6(2) 1_545 . . 4_565 ?
Cu1 O3 C2 O4 -166.7(2) . . . 4_565 ?
Na1 O3 C2 O4 3.0(3) 2_545 . . 4_565 ?
Cu1 O3 C2 Na1 -169.7(2) . . . 2_545 ?
Cu2 O6 C3 O5 166.4(2) . . . . ?
Na1 O6 C3 O5 -2.5(3) 1_554 . . . ?
Cu2 O6 C3 Na1 168.9(2) . . . 1_554 ?
Cu1 O5 C3 O6 -165.7(2) . . . . ?
Na1 O5 C3 O6 2.6(3) 1_554 . . . ?
Cu1 O5 C3 Na1 -168.3(2) . . . 1_554 ?
Cu2 O8 C4 O7 165.5(2) . . . 4_575 ?
Na1 O8 C4 O7 -2.8(3) 2 . . 4_575 ?
Cu2 O8 C4 Na1 168.3(2) . . . 2 ?

_refine_diff_density_max         1.083
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.200


_exptl_crystal_preparation       'Magnetic properties,Luminescent'
