HAA by the first {Mn(iii)OH} complex with all O-donor ligands.
Moore, Shawn M.; Sun, Chen; Steele, Jennifer L.; Laaker, Ellen M.; Rheingold, Arnold L.; Doerrer, Linda H.; Chemical science 14 (2023) 8187–8195; doi:10.1039/d3sc01971c

data_1569508
_publ_section_title
;
 HAA by the first {Mn(iii)OH} complex with all O-donor ligands.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              8187
_journal_page_last               8195
_journal_paper_doi               10.1039/d3sc01971c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C36 H22 F72 K3 Mn3 O22'
_chemical_formula_weight         2456.54
_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   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-05 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                104.719(5)
_cell_angle_beta                 92.059(4)
_cell_angle_gamma                119.705(4)
_cell_formula_units_Z            2
_cell_length_a                   13.652(4)
_cell_length_b                   13.696(3)
_cell_length_c                   22.841(6)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.467
_cell_measurement_theta_min      2.388
_cell_volume                     3520.6(16)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_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  0.0360
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41927
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         0.939
_exptl_absorpt_coefficient_mu    0.969
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_refine_diff_density_max         1.963
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1258
_refine_ls_number_reflns         16070
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0161P)^2^+14.7189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13112
_reflns_number_total             16070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01971c2.cif
_cod_data_source_block           lhd513_0m_a_Compound_1
_cod_depositor_comments
'Adding full bibliography for 1569508--1569512.cif.'
_cod_original_cell_volume        3520.7(15)
_cod_database_code               1569508
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.728
_shelx_res_checksum              92218
_shelx_hkl_checksum              45128