Building-up host-guest helicate motifs and chains: a magneto-structural study of new field-induced cobalt-based single-ion magnets.
de Campos, Nathália R; Simosono, Cintia A.; Landre Rosa, Iara M.; da Silva, Rafaela M. R.; Doriguetto, Antônio C; do Pim, Walace D.; Gomes Simões, Tatiana R; Valdo, Ana Karoline S. M.; Martins, Felipe T.; Sarmiento, Charlie V.; Nunes, Wallace C.; Guedes, Guilherme P.; Pedroso, Emerson F.; Pereira, Cynthia L. M.; Stumpf, Humberto O.; Lloret, Francesc; Julve, Miguel; Marinho, Maria Vanda; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10707–10728; doi:10.1039/d1dt01693h

data_7707725
_publ_section_title
;
 Building-up host-guest helicate motifs and chains: a magneto-structural
 study of new field-induced cobalt-based single-ion magnets.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10707
_journal_page_last               10728
_journal_paper_doi               10.1039/d1dt01693h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C20 H28 Co2 N4 O20'
_chemical_formula_weight         762.32
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-06 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                94.828(4)
_cell_angle_beta                 94.349(5)
_cell_angle_gamma                105.697(8)
_cell_formula_units_Z            1
_cell_length_a                   7.6054(3)
_cell_length_b                   9.5171(4)
_cell_length_c                   10.8397(7)
_cell_measurement_reflns_used    3832
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.036
_cell_measurement_theta_min      2.236
_cell_volume                     748.66(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3832
_diffrn_reflns_point_group_measured_fraction_full 0.557
_diffrn_reflns_point_group_measured_fraction_max 0.557
_diffrn_reflns_theta_full        25.036
_diffrn_reflns_theta_max         25.036
_diffrn_reflns_theta_min         2.236
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       prism
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.92(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         2938
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0980P)^2^+1.0654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.147
_reflns_Friedel_fraction_full    0.143
_reflns_Friedel_fraction_max     0.143
_reflns_number_gt                2300
_reflns_number_total             2938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01693h2.cif
_cod_data_source_block           comp_3
_cod_depositor_comments
'Adding full bibliography for 7707725--7707729.cif.'
_cod_database_code               7707725
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              37364
_shelx_hkl_checksum              32661