#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:35:19 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242176.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242176
loop_
_publ_author_name
'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.'
_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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y+1/2, -z+1/2 '
'x, -y+1/2, z+1/2 '
'-x, -y, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_U_iso_or_equiv
Cu1 Cu 2 0.5 0.5 0.5 1 4.07(8) 0.05155
C2 C 4 0.3623(2) 0.3148(3) 0.6462(3) 1 4.07(8) 0.05155
N1 N 4 0.2729(2) 0.2113(2) 0.6916(2) 1 4.07(8) 0.05155
O3 O 4 0.3335(5) 0.3879(4) 0.5335(3) 1 4.07(8) 0.05155
C1 C 4 0.5181(2) 0.3116(3) 0.7187(3) 1 4.07(8) 0.05155
C3 C 4 0.12611(19) 0.18827(15) 0.64737(13) 1 4.07(8) 0.05155
O2 O 4 0.5457(5) 0.2430(6) 0.8311(4) 1 4.07(8) 0.05155
O1 O 4 0.6016(4) 0.4065(4) 0.6675(5) 1 4.07(8) 0.05155
C4 C 4 0.0422(2) 0.2759(2) 0.54768(16) 1 4.07(8) 0.05155
C8 C 4 0.0653(2) 0.06661(16) 0.71152(16) 1 4.07(8) 0.05155
C5 C 4 -0.1041(2) 0.24331(19) 0.51073(16) 1 4.07(8) 0.05155
C7 C 4 -0.0804(2) 0.0313(2) 0.67680(16) 1 4.07(8) 0.05155
C6 C 4 -0.16550(19) 0.12027(17) 0.57575(14) 1 4.07(8) 0.05155
O4 O 4 -0.3069(3) 0.0863(3) 0.5422(2) 1 4.07(8) 0.05155
H4 H 4 0.0844(2) 0.3602(2) 0.50508(16) 1 4.88(10) 0.06186
H5 H 4 -0.1620(2) 0.30321(19) 0.44193(16) 1 4.88(10) 0.06186
H8 H 4 0.1245(2) 0.00701(16) 0.77953(16) 1 4.88(10) 0.06186
H1 H 4 0.3108(2) 0.1533(2) 0.7600(2) 1 4.88(10) 0.06186
H4A H 4 -0.3241(3) 0.0663(3) 0.4368(2) 1 4.88(10) 0.06186
H7 H 4 -0.1219(2) -0.0527(2) 0.72050(16) 1 4.88(10) 0.06186
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 88.67(15) 1_555 . 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.906(4) . 1_555 n
