Questing for homoleptic mononuclear manganese complexes with monodentate O-donor ligands.
Pérez-Bitrián, Alberto; Munárriz, Julen; Krause, Konstantin B.; Schlögl, Johanna; Hoffmann, Kurt F.; Sturm, Johanna S.; Hadi, Amiera N.; Teutloff, Christian; Wiesner, Anja; Limberg, Christian; Riedel, Sebastian; Chemical science 15 (2024) 5564–5572; doi:10.1039/d4sc00543k

data_1571146
_publ_section_title
;
 Questing for homoleptic mononuclear manganese complexes with monodentate
 O-donor ligands.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              5564
_journal_page_last               5572
_journal_paper_doi               10.1039/d4sc00543k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'F20 Mn O4 Te4, 2(C24 H20 P)'
_chemical_formula_sum            'C48 H40 F20 Mn O4 P2 Te4'
_chemical_formula_weight         1688.08
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-08 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8607(3)
_cell_length_b                   11.8607(3)
_cell_length_c                   39.8339(19)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    130.00
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      2.303
_cell_volume                     5603.7(3)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      130.00
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.971
_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  0.0521
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            49322
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.359
_diffrn_reflns_theta_min         2.302
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_T_max  0.9047
_exptl_absorpt_correction_T_min  0.7212
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1415 before and 0.0857 after correction.
The Ratio of minimum to maximum transmission is 0.7972.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       block
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0174P)^2^+33.7590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2391
_reflns_number_total             2771
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00543k2.cif
_cod_data_source_block           run_absorp_a
_cod_depositor_comments          'Adding full bibliography for 1571146.cif.'
_cod_original_cell_volume        5603.7(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1571146
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.816
_shelx_estimated_absorpt_t_min   0.676
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C12(H12), C9(H9), C2(H2), C8(H8), C6(H6), C5(H5), C3(H3),
 C11(H11)
;
_shelx_res_checksum              74183
_olex2_submission_special_instructions 'No special instructions were received'