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#$Date: 2025-07-06 16:47:33 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/45/1574571.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574571
loop_
_publ_author_name
'Abusa, Yao'
'Greenfield, Joshua'
'Viswanathan, Gayatri'
'Goswami, Smitakshi'
'Ross, Emma'
'Yox, Philip'
'Oppong, Richeal'
'Ojo, Iyanu'
'Liu, Jifeng'
'Ozarowski, Andrew'
'Kovnir, Kirill'
_publ_section_title
;
 A competition between 2D and 3D magnetic orderings in novel mixed valent
 copper frameworks
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              11027
_journal_page_last               11038
_journal_paper_doi               10.1039/D5SC00548E
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         KCu5Br4(COOH)4
_chemical_formula_sum            'C4 H4 Br4 Cu5 K O8'
_chemical_formula_weight         856.51
_chemical_name_common            'Potassium copper bromine formate'
_chemical_name_systematic        'Potassium copper bromine formate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-24 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.363(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3847(7)
_cell_length_b                   11.3964(8)
_cell_length_c                   12.3227(9)
_cell_measurement_reflns_used    24907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      2.564
_cell_volume                     1555.52(19)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Venture D8 photon CMOS detector'
_diffrn_measurement_method       'profile data from w\ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.564
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.295
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark yellow'
_exptl_crystal_density_diffrn    3.657
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: formic acid, ethanol'
_exptl_crystal_size_max          0.1054
_exptl_crystal_size_mid          0.0785
_exptl_crystal_size_min          0.0452
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.00079(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0304P)²+9.0011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1410
_reflns_number_total             1890
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00548e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1574570--1574573.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1574571
_shelx_shelxl_version_number     2018/3
_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'
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 . .
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'
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 . ?
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 . ?
