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_7720792
_publ_section_title
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 Amplified electron-spin thermal sensitivity in Mn(II) complexes.
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_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         'C18 H30 Mn N8, 2(F6 P)'
_chemical_formula_sum            'C18 H30 F12 Mn N8 P2'
_chemical_formula_weight         703.38
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-08-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
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_audit_update_record
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2024-08-27 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.5381(2)
_cell_length_b                   9.5381(2)
_cell_length_c                   17.2367(6)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      29.252
_cell_measurement_theta_min      2.364
_cell_volume                     1358.03(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0688
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            85645
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.673
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0759 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.8668.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       diamond
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.997
_exptl_crystal_size_mid          0.793
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1726
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0352P)^2^+0.8449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                1663
_reflns_number_total             1726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02920a2.cif
_cod_data_source_block           jz56_0m_0211_a
_cod_original_cell_volume        1358.03(7)
_cod_database_code               7720792
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.739
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.51(3)
 0.49(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00C(H00C,H00D), C00D(H00E,H00F), C00G(H00I,H00J)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00G), C00F(H00H)
;
_shelx_res_checksum              8970
_shelx_hkl_checksum              19558
_olex2_submission_special_instructions 'No special instructions were received'