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_7707727
_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            'C35 H40 Co3 N7 O27 S'
_chemical_formula_weight         1199.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   36.377(12)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.552
_cell_measurement_theta_min      2.105
_cell_volume                     21356(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
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_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            20210
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.552
_diffrn_reflns_theta_min         2.105
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.722
_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    1.492
_exptl_crystal_description       prism
_exptl_crystal_F_000             9792
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4948
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_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0671
_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^)+(0.1304P)^2^+100.5823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3247
_reflns_number_total             4948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01693h2.cif
_cod_data_source_block           comp_2
_cod_depositor_comments
'Adding full bibliography for 7707725--7707729.cif.'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7707727
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              30838
_shelx_hkl_checksum              72773