Slow magnetic relaxation in two mononuclear Mn(II) complexes not governed by the over-barrier Orbach process.
Mičová, Romana; Rajnák, Cyril; Titiš, Ján; Samoľová, Erika; Zalibera, Michal; Bieńko, Alina; Boča, Roman; Chemical communications (Cambridge, England) 59 (2023) 2612–2615; doi:10.1039/d2cc06510j

data_7131272
_publ_section_title
;
 Slow magnetic relaxation in two mononuclear Mn(II) complexes not governed
 by the over-barrier Orbach process.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2612
_journal_page_last               2615
_journal_paper_doi               10.1039/d2cc06510j
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C34 H22 Cl2 F12 Mn N2 O4'
_chemical_formula_sum            'C34 H22 Cl2 F12 Mn N2 O4'
_chemical_formula_weight         876.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-09
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_audit_update_record
;
2022-04-20 deposited with the CCDC.	2023-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.613(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0957(12)
_cell_length_b                   14.6737(14)
_cell_length_c                   14.2674(17)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      3.00
_cell_volume                     1815.0(4)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39485
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.725
_diffrn_reflns_theta_min         2.729
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0219P)^2^+1.1438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3026
_reflns_number_total             3443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06510j2.cif
_cod_data_source_block           rajnak_crrm82_01_a
_cod_depositor_comments
'Adding full bibliography for 7131271--7131272.cif.'
_cod_database_code               7131272
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.862
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F3-C13 \\sim F3A-C13A \\sim F2A-C13A \\sim F1-C13 \\sim F1A-C13A \\sim F2-C13
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C16, C17A, F4A, F5A, F6A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C16, C17, F6, F4, F5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C14, C13, F1, F2, F3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C14, C13A, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(F5A)=Sof(F4A)=Sof(F6A)=Sof(C17A)=1-FVAR(1)
 Sof(C17)=Sof(F4)=Sof(F6)=Sof(F5)=FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C13)=1-FVAR(2)
 Sof(F2A)=Sof(F1A)=Sof(F3A)=Sof(C13A)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C12(H12), C1(H1), C11(H11), C8(H8), C9(H9), C15(H15)
;
_shelx_res_checksum              28433
_shelx_hkl_checksum              47539
_olex2_submission_special_instructions 'No special instructions were received'