Di-μ-sulfato-κ^4^<i>O</i>:<i>O</i>'-bis[diaqua(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline)manganese(II)] dihydrate
Yang, Ming-Xing; Lin, Shen; Chen, Li-Juan; Chen, Xiao-Hua; Acta Crystallographica Section E 66 (2010) m1115–m1116; doi:10.1107/S1600536810031909

data_2227623
_publ_section_title
;
 Di-\m-sulfato-\k^4^<i>O</i>:<i>O</i>'-bis[diaqua(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline)manganese(II)]
 dihydrate
;
_journal_coeditor_code           HY2338
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1115
_journal_page_last               m1116
_journal_paper_doi               10.1107/S1600536810031909
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn2 (S O4)2 (C13 H8 N4)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C26 H24 Mn2 N8 O12 S2, 2(H2 O)'
_chemical_formula_sum            'C26 H28 Mn2 N8 O14 S2'
_chemical_formula_weight         850.58
_chemical_name_systematic
;
Di-\m-sulfato-\k^4^<i>O</i>:<i>O</i>'-
bis[diaqua(1<i>H</i>-imidazo-[4,5-<i>f</i>][1,10]phenanthroline)manganese(II)]
dihydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.758(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.467(7)
_cell_length_b                   9.171(6)
_cell_length_c                   17.025(11)
_cell_measurement_reflns_used    4851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.391
_cell_measurement_theta_min      3.282
_cell_volume                     1615.2(18)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11099
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0437P)^2^+0.5623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                3251
_reflns_number_total             3544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2338.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227623
_cod_database_fobs_code          2227623