A competition between 2D and 3D magnetic orderings in novel mixed valent copper frameworks
Abusa, Yao; Greenfield, Joshua; Viswanathan, Gayatri; Goswami, Smitakshi; Ross, Emma; Yox, Philip; Oppong, Richeal; Ojo, Iyanu; Liu, Jifeng; Ozarowski, Andrew; Kovnir, Kirill; Chemical Science 16 (2025) 11027–11038; doi:10.1039/D5SC00548E

data_1574570
_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         NH4Cu5Br4(COOH)4
_chemical_formula_sum            'C4 H8 Br4 Cu5 N O8'
_chemical_formula_weight         835.45
_chemical_name_systematic        'Ammonium 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   mixed
_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                 103.2430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4744(9)
_cell_length_b                   11.4780(9)
_cell_length_c                   12.5186(10)
_cell_measurement_reflns_used    13134
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.602
_cell_measurement_theta_min      1.671
_cell_volume                     1604.9(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Venture D8 photon CMOS detector'
_diffrn_measurement_method       'profile data \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13134
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.602
_diffrn_reflns_theta_min         1.671
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark yellow'
_exptl_crystal_density_diffrn    3.458
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: formic acid and ethanol'
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   0.731
_exptl_transmission_factor_min   0.448
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.00039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2593
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0233
_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/[\s^2^(Fo^2^)+(0.0098P)^2^+8.7675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1648
_reflns_number_total             2593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00548e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1574570--1574573.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1574570
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.413
_shelx_estimated_absorpt_t_max   0.744
_shelx_res_checksum              17933