A novel heterometallic dinuclear compound: <i>rac</i>-pentaaqua-1κ^5^<i>O</i>-(μ-2-sulfidoacetato-1:2κ^3^<i>O</i>:<i>O</i>',<i>S</i>)bis(2-sulfidoacetato-2κ^2^<i>O</i>,<i>S</i>)manganese(II)tin(IV)
Song, Li; Ling, Chun; Wang, Xinping; Acta Crystallographica Section C 67 (2011) m384–m386; doi:10.1107/S0108270111047329

data_2018333
_publ_section_title
;
 A novel heterometallic dinuclear compound:
 <i>rac</i>-pentaaqua-1\k^5^<i>O</i>-(\m-2-sulfidoacetato-1:2\k^3^<i>O</i>:<i>O</i>',<i>S</i>)bis(2-sulfidoacetato-2\k^2^<i>O</i>,<i>S</i>)manganese(II)tin(IV)
;
_journal_coeditor_code           QS3008
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m384
_journal_page_last               m386
_journal_paper_doi               10.1107/S0108270111047329
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn Sn (C2 H2 O2 S)3 (H2 O)5]'
_chemical_formula_moiety         'C6 H16 Mn O11 S3 Sn'
_chemical_formula_sum            'C6 H16 Mn O11 S3 Sn'
_chemical_formula_weight         534.05
_chemical_name_systematic
;
<i>rac</i>-pentaaqua-1\k^5^<i>O</i>-(\m-2-sulfidoacetato-
1:2\k^3^<i>O</i>:<i>O</i>',<i>S</i>)bis(2-sulfidoacetato-
2\k^2^<i>O</i>,<i>S</i>)manganese(II)tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.631(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8901(14)
_cell_length_b                   10.4992(14)
_cell_length_c                   15.883(2)
_cell_measurement_reflns_used    4285
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0184
_cell_volume                     1638.2(4)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'CCD profile fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12118
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.726
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3738
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0230P)^2^+0.6191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0438
_reflns_number_gt                3504
_reflns_number_total             3738
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018333
_cod_database_fobs_code          2018333