(μ-2,2'-Bipyrimidine-κ^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^)bis[triaqua(sulfato-κ<i>O</i>)manganese(II)]
Ha, Kwang; Acta Crystallographica Section E 67 (2011) m1349–m1350; doi:10.1107/S160053681103604X

data_2231942
_publ_section_title
;
 (\m-2,2'-Bipyrimidine-\k^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^)bis[triaqua(sulfato-\k<i>O</i>)manganese(II)]
;
_journal_coeditor_code           IS2772
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1349
_journal_page_last               m1350
_journal_paper_doi               10.1107/S160053681103604X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn2 (S O4)2 (C8 H6 N4) (H2 O)6]'
_chemical_formula_moiety         'C8 H18 Mn2 N4 O14 S2'
_chemical_formula_sum            'C8 H18 Mn2 N4 O14 S2'
_chemical_formula_weight         568.26
_chemical_name_systematic
(\m-2,2'-Bipyrimidine-\k^4^<i>N</i>^1^,<i>N</i>^1'^:<i>N</i>^3^,<i>N</i>^3'^)bis[triaqua(sulfato-\k<i>O</i>)manganese(II)]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.199(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4401(18)
_cell_length_b                   13.2640(19)
_cell_length_c                   12.8951(18)
_cell_measurement_reflns_used    4745
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.35
_cell_volume                     1892.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13624
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.621
_refine_ls_extinction_coef       0.0063(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                3069
_reflns_number_total             4652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is2772.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231942
_cod_database_fobs_code          2231942