Magnetic anisotropy and slow relaxation of magnetisation in double salts containing four- and six-coordinate cobalt(II) complex ions.
Juráková, Jana; Santana, Vinicius Tadeu; Pavlik, Ján; Moncoľ, Ján; Nemec, Ivan; Clemente-León, Miguel; Kuppusamy, Senthil Kumar; Ruben, Mario; Čižmár, Erik; Šalitroš, Ivan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12962–12972; doi:10.1039/d4dt01509f

data_7716578
_publ_section_title
;
 Magnetic anisotropy and slow relaxation of magnetisation in double salts
 containing four- and six-coordinate cobalt(II) complex ions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12962
_journal_page_last               12972
_journal_paper_doi               10.1039/d4dt01509f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C62 H74 Co N10), 2(C4 Co N4 S4), C2 H3 N'
_chemical_formula_sum            'C134 H150.53 Co4 N29 S8'
_chemical_formula_weight         2659.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2024-05-01 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                78.9901(4)
_cell_angle_beta                 80.0612(3)
_cell_angle_gamma                69.1223(4)
_cell_formula_units_Z            2
_cell_length_a                   13.85829(6)
_cell_length_b                   16.47082(7)
_cell_length_c                   31.54082(12)
_cell_measurement_reflns_used    202451
_cell_measurement_temperature    99.99(14)
_cell_measurement_theta_max      69.53
_cell_measurement_theta_min      3.41
_cell_volume                     6559.89(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.99(14)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            211628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.993
_diffrn_reflns_theta_min         3.413
_exptl_absorpt_coefficient_mu    5.565
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       prism
_exptl_crystal_F_000             2787
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1752
_refine_ls_number_reflns         24854
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+1.4664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23144
_reflns_number_total             24854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01509f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7716575--7716578.cif.'
_cod_database_code               7716578
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.402
_shelx_estimated_absorpt_t_min   0.198
_olex2_refinement_description
;
1. Restrained distances
 C04D-C04T \\sim C04D-C2
 with sigma of 0.04
 C04S-C04T \\sim C1-C2
 with sigma of 0.02
 C04K-C04S \\sim C04K-C1
 with sigma of 0.04
 C04D-C04S \\sim C04D-C1
 with sigma of 0.02
 C04K-C04T \\sim C04K-C2
 with sigma of 0.02
 C04P-C04R \\sim C04P-C3
 with sigma of 0.02
 C04P-C04V \\sim C04P-C04W
 with sigma of 0.04
 C04R-C04V \\sim C3-C04W
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C04S \\sim C04T: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C04S) = Uanis(C1) = Uanis(C2) = Uanis(C04T)
Uanis(C04W) = Uanis(C04V) = Uanis(C3) = Uanis(C04R)
3. Others
 Sof(H04M)=Sof(H04N)=Sof(H04S)=Sof(H04T)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=1-FVAR(1)
 Sof(H04K)=Sof(H04L)=Sof(H04Q)=Sof(H04R)=Sof(C04S)=Sof(H1)=Sof(HX)=Sof(C04T)=
 Sof(H2)=Sof(HY)=FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C04W)=Sof(H4)=Sof(H27)=Sof(H28)=1-FVAR(2)
 Sof(H04Z)=Sof(HU)=Sof(C04R)=Sof(H04)=Sof(HW)=Sof(C04V)=Sof(H3)=Sof(H25)=
 Sof(H26)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C027(H02A,H02B), C02A(H02J,H02L), C02G(H02P,H02R), C02N(H02C,H02D), C02R(H02W,
 H02Z), C02U(H02E,H02G), C02V(H5,H), C02Z(H02H,H02I), C030(H03P,H03Q),
 C035(H03R,H03S), C03B(H03U,H03W), C03C(H03A,H03B), C03D(H03C,H03D), C03F(H03E,
 H03F), C03G(H03G,H03H), C03H(H03Y,HA), C03I(H03Z,HB), C03K(H03I,H03J),
 C03M(H03,HC), C03Q(H7,HD), C03S(H9,HE), C03U(H03K,H03M), C03Y(H11,HF),
 C03Z(H12,HG), C041(H04A,H04B), C042(H13,HH), C049(H14,HI), C04A(H15,HJ),
 C04C(H04I,H04J), C04D(H04K,H04L), C04D(H04M,H04N), C04E(H16,HK), C04F(H17,HL),
 C04I(H04O,H04P), C04K(H04Q,H04R), C04K(H04S,H04T), C04L(H04U,H04V), C04P(H04Z,
 HU), C04Q(H21,HV), C04R(H04,HW), C04S(H1,HX), C04T(H2,HY), C1(H1A,H1B), C2(H2A,
 H2B), C3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C01N(H01N), C01R(H01R), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C022(H022),
 C024(H024), C025(H025), C028(H028), C029(H029), C02B(H02M), C02C(H02N),
 C02D(H02O), C02F(H02F), C02H(H02S), C02I(H02T), C02K(H02K), C02M(H02U),
 C02P(H02V), C02Q(H02Q), C02S(H02), C02W(H6), C02X(H02X), C02Y(H02Y),
 C031(H031), C032(H032), C033(H033), C034(H034), C036(H036), C037(H037),
 C038(H038), C03A(H03T), C03L(H03L), C03N(H03N), C03O(H03O), C03R(H8),
 C03T(H10), C03V(H03V), C03X(H03X), C040(H040), C044(H044), C045(H045),
 C047(H047), C048(H048)
4.c Idealised Me refined as rotating group:
 C043(H04C,H04D,H04E), C046(H04F,H04G,H04H), C04H(H18,HM,HN), C04J(H19,HO,HP),
 C04M(H04W,H04X,H04Y), C04N(H20,HQ,HR), C04O(H23,HS,HT), C04U(H22,HZ,H24),
 C04V(H3,H25,H26), C04W(H4,H27,H28)
;
_shelx_res_checksum              85553
_shelx_hkl_checksum              58189
_olex2_submission_special_instructions 'No special instructions were received'