Spin-frustration with two quasi-degenerated spin states of a copper(II) heptanuclear complex obtained from an amino acid ligand.
Matos, Catiúcia R M O; S Junior, Henrique C; D'Amato, Dayenny L; de Souza, Acácio S; Pinheiro, Sérgio; Guedes, Guilherme P.; Ferreira, Glaucio B.; Alves, Odivaldo C.; de Almeida, Filipe B.; Garcia, Flávio; Ronconi, Célia M; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16359–16367; doi:10.1039/c9dt04501e

data_7704329
_publ_section_title
;
 Spin-frustration with two quasi-degenerated spin states of a copper(II)
 heptanuclear complex obtained from an amino acid ligand.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16359
_journal_page_last               16367
_journal_paper_doi               10.1039/c9dt04501e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C4 H8 N4 O3'
_chemical_formula_weight         160.14
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_Hall           'P 4cw'
_space_group_name_H-M_alt        'P 43'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-30 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0341(7)
_cell_length_b                   5.0341(7)
_cell_length_c                   27.005(5)
_cell_measurement_reflns_used    6796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.511
_cell_measurement_theta_min      5.052
_cell_volume                     684.37(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker KAPPA CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6726
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         5.052
_exptl_absorpt_coefficient_mu    0.133
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 444 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.2(7)
_refine_ls_extinction_coef       0.029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1457
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0210P)^2^+0.0942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.879
_reflns_Friedel_fraction_max     0.843
_reflns_number_gt                1186
_reflns_number_total             1457
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04501e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7704329--7704330.cif.'
_cod_original_cell_volume        684.4(2)
_cod_database_code               7704329
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              12501