Ferromagnetic coupling in a dicopper(ii) oxamate complex bridged by carboxylate groups
da Cunha, Tamyris T.; da Silveira, Cleverton O. C.; Barbosa, Vitor M. M.; Oliveira, Willian X. C.; da Silva Júnior, Eufrânio N.; Ferreira, Fabio F.; Pedroso, Emerson F.; Pereira, Cynthia L. M.; CrystEngComm 23 (2021) 1885–1897; doi:10.1039/D0CE01742F

data_7242176
_publ_section_title
;
 Ferromagnetic coupling in a dicopper(ii) oxamate complex bridged by
 carboxylate groups
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1885
_journal_page_last               1897
_journal_paper_doi               10.1039/D0CE01742F
_journal_volume                  23
_journal_year                    2021
_chemical_compound_source        UFMG
_chemical_formula_moiety         'C16 H12 Cu N2 O8'
_chemical_formula_sum            'C16 H12 Cu N2 O8'
_chemical_formula_weight         423.821
_chemical_name_common            Cufenox
_chemical_name_mineral           ??
_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           'TOPAS-Academic 7 + PLATON'
_audit_update_record
;
2021-01-16 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.931(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3282(5)
_cell_length_b                   9.0226(5)
_cell_length_c                   9.2963(5)
_cell_measurement_pressure       100
_cell_measurement_temperature    298(2)
_cell_volume                     778.23(7)
_computing_cell_refinement       'TOPAS-Academic v.7'
_computing_data_collection       WinXPOW
_computing_data_reduction        'TOPAS-Academic v.7'
_computing_molecular_graphics    'Mercury 2020.2'
_computing_publication_material  'Mercury 2020.2'
_computing_structure_refinement  'TOPAS-Academic 6'
_computing_structure_solution    'ab initio algorithm (DASH)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Stoe STADI-P diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Stoe STADI-P'
_exptl_absorpt_coefficient_mu    2.48805
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.8086
_exptl_crystal_description       powder
_exptl_crystal_F_000             430
_exptl_crystal_recrystallization_method ethanol
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_number_of_points        2132
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        90.185
_pd_proc_2theta_range_min        2
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  '20-term Chebyschev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'Fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.03595
_pd_proc_ls_prof_wR_expected     0.01851
_pd_proc_ls_prof_wR_factor       0.04951
_pd_proc_number_of_points        2132
_pd_spec_mounting                'cellulose acetate foil'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.674
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     106
_refine_ls_number_restraints     31
_refine_ls_R_I_factor            0.01457
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0001
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        9.2783
_reflns_d_resolution_low         1.53102
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_reflns_number_total             224
_cod_data_source_file            d0ce01742f2.cif
_cod_data_source_block           Cufenox-V4
_cod_depositor_comments
'Adding full bibliography for 7242174--7242176.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242176