Diaquabis(DL-α-lipoato-κ2 O,O′)manganese(II)
Jumabaev, Farkhod Raxmatovich; Sharipov, Avez Tuymuradovich; Mannopova, Vazirakhon Khasanxoja kizi; Choriyev, Odil Irgashevich; Ashurov, Jamshid Mengnorovich; IUCrData 10 (2025) x250565–; doi:10.1107/S2414314625005656

data_1574956
_publ_section_title
;
 Diaquabis(DL-\a-lipoato-\k2 O,O&#x2032;)manganese(II)
;
_journal_coeditor_code           BH4096
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x250565
_journal_paper_doi               10.1107/S2414314625005656
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '[Mn (C8 H13 O2 S2)2 (H2 O1)2]'
_chemical_formula_moiety         'C16 H30 Mn O6 S4'
_chemical_formula_sum            'C16 H30 Mn O6 S4'
_chemical_formula_weight         501.58
_chemical_name_common
;
Diaquabis(<i>DL</i>-\a-lipoato-\k^2^<i>O</i>,<i>O</i>')manganese(II)
;
_chemical_name_systematic
;
Diaquabis[5-(1,2-dithiolan-3-yl)pentanoato-\k^2^<i>O</i>,<i>O</i>']manganese(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7205)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.566(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.4331(13)
_cell_length_b                   5.4083(2)
_cell_length_c                   11.0637(3)
_cell_measurement_reflns_used    4882
_cell_measurement_temperature    290
_cell_measurement_theta_max      71.2190
_cell_measurement_theta_min      4.6030
_cell_volume                     2295.22(13)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      290
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9876
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.386
_diffrn_reflns_theta_min         2.304
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            pinkish
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0936P)^2^+1.0204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                1795
_reflns_number_total             2214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4096.cif
_cod_data_source_block           I
_cod_database_code               1574956
_shelx_estimated_absorpt_t_min   0.189
_shelx_estimated_absorpt_t_max   0.556