Amplified electron-spin thermal sensitivity in Mn(II) complexes.
Campanella, Anthony J.; Gin, Amanda; Sung, Siyoung; Jackson, Cassidy E.; Martinez, Roxanna; Üngör, Ökten; Dasari, Srikanth; Ozarowski, Andrew; Bhowmick, Indrani; Zadrozny, Joseph M.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 5139–5150; doi:10.1039/d5dt02920a

data_7720791
_publ_section_title
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 Amplified electron-spin thermal sensitivity in Mn(II) complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5139
_journal_page_last               5150
_journal_paper_doi               10.1039/d5dt02920a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C24 H34 Mn N4 O4, 2(F6 P)'
_chemical_formula_sum            'C24 H34 F12 Mn N4 O4 P2'
_chemical_formula_weight         787.43
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-08-26
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                87.804(3)
_cell_angle_beta                 89.891(3)
_cell_angle_gamma                89.806(2)
_cell_formula_units_Z            4
_cell_length_a                   9.7907(8)
_cell_length_b                   16.4512(13)
_cell_length_c                   19.0904(17)
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.128
_cell_measurement_theta_min      2.425
_cell_volume                     3072.6(4)
_computing_cell_refinement       'SAINT v8.40B (Bruker, 2021)'
_computing_data_collection       'APEX3 v2021.10-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT v8.40B (Bruker, 2021)'
_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      100.00
_diffrn_detector                 'Bruker Photon III area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            108979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.501
_diffrn_reflns_theta_min         2.080
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0662 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.7393.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         12616
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0354P)^2^+2.6902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11300
_reflns_number_total             12616
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02920a2.cif
_cod_data_source_block           Zadrozny_SD-1-37
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7720791
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
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1. Twinned data refinement
 Scales: 0.6823(6)
 0.3177(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(F23C) = Uanis(F20C)
Uanis(F22C) = Uanis(F19C)
4. Rigid body (RIGU) restrains
 P4, P4B, F19, F19B, F19C, F20, F20B, F20C, F21, F21B, F22, F22B, F22C, F23,
 F23B, F23C, F24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(P4)+Sof(P4B)+Sof(F19)+Sof(F20)+Sof(F21)+Sof(F21B)+Sof(F22)+Sof(F23)]+1*
 [Sof(F19B)+Sof(F20B)+Sof(F22B)+Sof(F23B)]+1*[Sof(F19C)+Sof(F20C)+Sof(F22C)+
 Sof(F23C)]=1 with esd of 0
 Sof(P4B)=Sof(F21B)=1-FVAR(1)
 Sof(P4)=Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=FVAR(1)
 Sof(F19B)=Sof(F20B)=Sof(F22B)=Sof(F23B)=FVAR(2)
 Sof(F19C)=Sof(F20C)=Sof(F22C)=Sof(F23C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C1'(H1'A,
 H1'B), C12'(H12C,H12D), C13'(H13C,H13D), C14'(H14C,H14D), C15'(H15C,H15D),
 C16'(H16C,H16D), C17'(H17C,H17D), C18'(H18C,H18D), C19'(H19C,H19D), C20'(H20C,
 H20D), C21'(H21C,H21D), C22'(H22C,H22D), C23'(H23C,H23D), C24'(H24C,H24D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C3'(H3'), C4'(H4'),
 C5'(H5'), C8'(H8'), C9'(H9'), C10'(H10')
;
_shelx_res_checksum              87464
_shelx_hkl_checksum              74741
_olex2_submission_special_instructions 'No special instructions were received'