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_1574573
_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_sum            'C4 H4 Br4 Cu5 Na O8'
_chemical_formula_weight         840.40
_chemical_name_common            'Sodium copper bromine formate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-01-21 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.214(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1357(7)
_cell_length_b                   11.1746(5)
_cell_length_c                   11.1684(6)
_cell_measurement_reflns_used    33941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.509
_cell_volume                     1474.46(13)
_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 phtotn CMOS detector'
_diffrn_measurement_method       'profile data from \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33941
_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         27.499
_diffrn_reflns_theta_min         2.509
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    17.993
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark yellow'
_exptl_crystal_density_diffrn    3.786
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.0789
_exptl_crystal_size_mid          0.0525
_exptl_crystal_size_min          0.0387
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.00100(7)
_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   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0239P)^2^+3.6013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2161
_reflns_number_total             3401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00548e2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 1574570--1574573.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574573
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              38772