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_7707728
_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            'C84 H82 Co4 N16 O33 S8'
_chemical_formula_weight         2335.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 111.8340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
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_cell_length_b                   24.3027(11)
_cell_length_c                   10.5970(5)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      1.676
_cell_volume                     2448.6(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11833
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.364
_diffrn_reflns_theta_min         1.676
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       prism
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
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_refine_diff_density_min         -0.301
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_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         4479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0609P)^2^+0.3997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3171
_reflns_number_total             4479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01693h2.cif
_cod_data_source_block           comp_4
_cod_depositor_comments
'Adding full bibliography for 7707725--7707729.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707728
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              6818
_shelx_hkl_checksum              2282