Satellite ligand effects on magnetic exchange in dimers. A structural, magnetic and theoretical investigation of Cu<sub>2</sub>L<sub>2</sub>X<sub>4</sub> (L = methylisothiazolinone and X = Cl<sup>-</sup>, Br<sup>-</sup>).
Coetzee, Stefan; Turnbull, Mark M.; Landee, Christopher P.; Monroe, Jeffrey C.; Deumal, Mercè; Novoa, Juan J.; Rademeyer, Melanie; Physical chemistry chemical physics : PCCP 25 (2023) 9176–9187; doi:10.1039/d2cp05629a

data_7246729
_publ_section_title
;
 Satellite ligand effects on magnetic exchange in dimers. A structural,
 magnetic and theoretical investigation of
 Cu<sub>2</sub>L<sub>2</sub>X<sub>4</sub> (L = methylisothiazolinone and X
 = Cl<sup>-</sup>, Br<sup>-</sup>).
;
_journal_issue                   13
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9176
_journal_page_last               9187
_journal_paper_doi               10.1039/d2cp05629a
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C4 H5 Br2 Cu N O S'
_chemical_formula_sum            'C4 H5 Br2 Cu N O S'
_chemical_formula_weight         338.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-20 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.532(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9875(2)
_cell_length_b                   15.7850(10)
_cell_length_c                   13.2012(9)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.58
_cell_volume                     825.53(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker kappa, Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_min         2.581
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.508
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.724
_exptl_crystal_description       rod
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+1.6437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1555
_reflns_number_total             1682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cp05629a2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246729
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              29267