Unprecedented interplay of antiferro- and ferromagnetic exchange interactions through intermolecular hydrogen bonds in mononuclear Cu(ii) complexes
Tupolova, Yulia P.; Levchenkov, Sergey I.; Popov, Leonid D.; Lebedev, Vladimir E.; Minin, Vadim V.; Efimov, Nikolay N.; Lazarenko, Vladimir A.; Zubavichus, Yan V.; Zubenko, Alexander A.; Shcherbakov, Igor N.; New Journal of Chemistry 45 (2021) 12236–12246; doi:10.1039/D1NJ01440D

data_7060721
_publ_section_title
;
 Unprecedented interplay of antiferro- and ferromagnetic exchange
 interactions through intermolecular hydrogen bonds in mononuclear Cu(ii)
 complexes
;
_journal_issue                   27
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12236
_journal_page_last               12246
_journal_paper_doi               10.1039/D1NJ01440D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C10 H15 Br2 Cu N5 O, H2 O'
_chemical_formula_sum            'C10 H17 Br2 Cu N5 O2'
_chemical_formula_weight         462.64
_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   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-27 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.570(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   15.288(3)
_cell_length_c                   12.596(3)
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.57
_cell_volume                     1566.3(6)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR_92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12463
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_min         2.157
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.504
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       prism
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.34
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_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0324P)^2^+0.5969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2915
_reflns_number_total             3929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01440d2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7060721--7060722.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060721
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.216
_shelx_estimated_absorpt_t_max   0.387
_shelx_res_checksum              87057