Di-μ-benzoato-di-μ-ethanolato-tetrakis[μ3-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-1-ium-3-olato]tetrakis[μ3-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-3-olato]di-μ3-oxido-heptamanganese(II,III) ethanol octasolvate
Saha, Arpita; Padgett, Clifford W.; LeMagueres, Pierre; Moncur, Kiana; Onajobi, Glory; IUCrData 6 (2021) x201643–; doi:10.1107/S2414314620016430

data_1559962
_publ_section_title
;
 Di-\m-benzoato-di-\m-ethanolato-tetrakis[\m3-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-1-ium-3-olato]tetrakis[\m3-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-3-olato]di-\m3-oxido-heptamanganese(II,III)
 ethanol octasolvate
;
_journal_coeditor_code           BH4058
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x201643
_journal_paper_doi               10.1107/S2414314620016430
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac
'[Mn7 (C8 H9 N1 O3)4 (C8 H10 N1 O3)4 (C2 H5 O1)2 (C7 H5 O2)2 O2], 8C2 H6 O1'
_chemical_formula_moiety         'C82 H96 Mn7 N8 O32, 8(C2 H6 O)'
_chemical_formula_sum            'C98 H135 Mn7 N8 O40'
_chemical_formula_weight         2449.71
_chemical_name_systematic
;Di-\m-benzoato-di-\m-ethanolato-tetrakis[\m~3~-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-1-ium-3-olato]tetrakis[\m~3~-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-3-olato]di-\m~3~-oxido-heptamanganese(II,III)
ethanol octasolvate
;
_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_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                66.578(4)
_cell_angle_beta                 77.956(3)
_cell_angle_gamma                81.343(4)
_cell_formula_units_Z            1
_cell_length_a                   12.9774(5)
_cell_length_b                   14.6762(7)
_cell_length_c                   16.7750(6)
_cell_measurement_reflns_used    12116
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.1440
_cell_measurement_theta_min      2.5480
_cell_volume                     2859.0(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34399
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.495
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         10190
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0847P)^2^+0.6047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                7884
_reflns_number_total             10190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4058sup1.cif
_cod_data_source_block           I
_cod_database_code               1559962
_cod_database_fobs_code          1559962
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.953
_shelx_hkl_checksum              9369
_shelx_res_checksum              11815
_shelx_fab_checksum              83757