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_7707729
_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            'C31 H37 Co3 N6 O26.5 S0.5'
_chemical_formula_weight         1110.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 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                 117.958(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5580(7)
_cell_length_b                   17.5972(6)
_cell_length_c                   18.1414(7)
_cell_measurement_reflns_used    23774
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.635
_cell_measurement_theta_min      2.849
_cell_volume                     4951.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23774
_diffrn_reflns_point_group_measured_fraction_full 0.714
_diffrn_reflns_point_group_measured_fraction_max 0.714
_diffrn_reflns_theta_full        66.635
_diffrn_reflns_theta_max         66.635
_diffrn_reflns_theta_min         2.849
_exptl_absorpt_coefficient_mu    8.773
_exptl_absorpt_correction_T_max  0.381
_exptl_absorpt_correction_T_min  0.307
_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    1.490
_exptl_crystal_description       prism
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.427(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         12490
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0899P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.422
_reflns_Friedel_fraction_full    0.440
_reflns_Friedel_fraction_max     0.440
_reflns_number_gt                8124
_reflns_number_total             12490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01693h2.cif
_cod_data_source_block           comp_1
_cod_depositor_comments
;
Adding full bibliography for 7707725--7707729.cif.

2024-09-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C62 H74 Co6 N12 O53 S'
_cod_original_formula_weight         2220.97
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7707729
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              88474
_shelx_hkl_checksum              57674