Unprecedented tetranuclear complexes "weighing balance shaped" topology: Single crystal structures, unusual EPR spectra, magnetic properties and antioxidant activity
Singh, Yogendra; Patel, Ram Niwas; Singh, Yogendra Pratap; Patel, Abhay Kumar; Patel, N.; Singh, Rita; Jasinski, Jerry P.; Butcher, R. J.; Colacio, Enrique; Palacios, Maria A.; Dalton Trans.  (2017) –; doi:10.1039/C7DT02595E

data_7043951
_publ_section_title
;
 Unprecedented tetranuclear complexes "weighing balance shaped" topology:
 Single crystal structures, unusual EPR spectra, magnetic properties and
 antioxidant activity
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02595E
_journal_year                    2017
_chemical_formula_moiety         'C80 H62 Cu4 N12 O13, 2(N O3)'
_chemical_formula_sum            'C80 H62 Cu4 N14 O19'
_chemical_formula_weight         1777.59
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-07 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.454(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5950(6)
_cell_length_b                   31.2519(19)
_cell_length_c                   19.8980(7)
_cell_measurement_reflns_used    8178
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.7640
_cell_measurement_theta_min      3.3380
_cell_volume                     8339.2(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    Shelxt
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43557
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.252
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         3.038
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       prism
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.768
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         15017
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1817
_refine_ls_R_factor_gt           0.1346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+167.0353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.2836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10204
_reflns_number_total             15017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02595e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7043951
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5613
_shelx_fab_checksum              83423