<i>catena</i>-Poly[[diaquabis[2-(4-tolylsulfanyl)acetato-κ<i>O</i>]manganese(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>']
Zheng, Xiao-Yong; Acta Crystallographica Section E 67 (2011) m524–; doi:10.1107/S1600536811011263

data_2230164
_publ_section_title
;
 <i>catena</i>-Poly[[diaquabis[2-(4-tolylsulfanyl)acetato-\k<i>O</i>]manganese(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
;
_journal_coeditor_code           WM2465
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m524
_journal_paper_doi               10.1107/S1600536811011263
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C9 H9 O2 S)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C28 H30 Mn N2 O6 S2'
_chemical_formula_sum            'C28 H30 Mn N2 O6 S2'
_chemical_formula_weight         609.60
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquabis[2-(4-tolylsulfanyl)acetato-
\k<i>O</i>]manganese(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.750(4)
_cell_length_b                   11.618(2)
_cell_length_c                   11.028(2)
_cell_measurement_reflns_used    6375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.68
_cell_volume                     2782.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12205
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.268
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+1.0860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                2806
_reflns_number_total             3129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2465.cif
_cod_data_source_block           I
_cod_original_cell_volume        2782.4(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230164
_cod_database_fobs_code          2230164