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_7704330
_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            'C12 H26 Cu3.5 N15 O21'
_chemical_formula_weight         938.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-09-12T23:31:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-09-02 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                109.6470(10)
_cell_angle_beta                 105.5020(10)
_cell_angle_gamma                102.9360(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1571(3)
_cell_length_b                   11.6296(4)
_cell_length_c                   13.2772(3)
_cell_measurement_reflns_used    7644
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.83
_cell_volume                     1467.04(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17404
_diffrn_reflns_point_group_measured_fraction_full 0
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.3487
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.288
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Krause et al., 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_description       prism
_exptl_crystal_F_000             945
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.213
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+1.6809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0
_reflns_number_gt                4417
_reflns_number_total             5320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04501e2.cif
_cod_data_source_block           cumal1a
_cod_depositor_comments
'Adding full bibliography for 7704329--7704330.cif.'
_cod_original_cell_volume        1467.04(7)
_cod_original_formula_sum        'C12 H26 Cu3.50 N15 O21'
_cod_database_code               7704330