Diaquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) thiodiglycolate bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(thiodiglycolato-κ^2^<i>O</i>,<i>O</i>')manganese(II) tridecahydrate
Marek, Jaromír; Trávníček, Zdeněk; Kopel, Pavel; Acta Crystallographica Section C 59 (2003) m429–m431; doi:10.1107/S0108270103020249

data_2013619
_publ_section_title
;Diaquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
 thiodiglycolate
 bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(thiodiglycolato-\k^2^<i>O</i>,<i>O</i>')manganese(II)
 tridecahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m429
_journal_page_last               m431
_journal_paper_doi               10.1107/S0108270103020249
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Mn (C12 H8 N2)2 (H2 O)2] [Mn (C12 H8 N2)2 (C4 H4 O4 S)] (C4 H4 O4 S), 13H2 O'
_chemical_formula_moiety
'C28 H20 Mn N4 O4 S, C24 H20 Mn N4 O2 2+, C4 H4 O4 S 2-, 10H2 O, 2H O, O'
_chemical_formula_sum            'C56 H66 Mn2 N8 O23 S2'
_chemical_formula_weight         1393.17
_chemical_name_systematic
;
Diaqua-bis(1,10-phenanthroline-N,N')manganese(II)]
[bis(1,10-phenanthroline-N,N')(thiodiglycolato-O,O')manganese(II)]
thiodiglycolate tridecahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.501(4)
_cell_angle_beta                 66.004(5)
_cell_angle_gamma                61.981(5)
_cell_formula_units_Z            2
_cell_length_a                   15.0347(7)
_cell_length_b                   15.9870(7)
_cell_length_c                   16.4562(8)
_cell_measurement_reflns_used    7031
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      56.52
_cell_measurement_theta_min      5.27
_cell_volume                     3175.1(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction)'
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1996)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997) and PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.3
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Kuma KM4 + CCD'
_diffrn_measurement_method       'rotation method, \w--scan'
_diffrn_radiation_monochromator  'Enhance (Oxford Diffraction)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16741
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.731
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         10803
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0391
_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^)+(0.04P)^2^+4P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                9798
_reflns_number_total             10803
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1182.cif
_cod_data_source_block           I
_cod_database_code               2013619