<i>catena</i>-Poly[[[<i>cis</i>-diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)]-μ~2~-3-sulfonatobenzoato-κ^2^<i>O</i>:<i>O</i>'] 0.32-hydrate]
Yang, Teng-Jiao; Xiao, Hong-Ping; Zhu, Long-Guan; Acta Crystallographica Section E 62 (2006) m1904–m1905; doi:10.1107/S1600536806027760

data_2209746
_publ_section_title
;<i>catena</i>-Poly[[[<i>cis</i>-diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)]-\m~2~-3-sulfonatobenzoato-\k^2^<i>O</i>:<i>O</i>']
 0.32-hydrate]
;
_journal_coeditor_code           BH2034
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1904
_journal_page_last               m1905
_journal_paper_doi               10.1107/S1600536806027760
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Mn (C7 H4 O5 S) (C12 H8 N2) (H2 O)2], 0.32H2 O'
_chemical_formula_moiety         'C19 H16 Mn N2 O7 S, 0.32H2 O'
_chemical_formula_sum            'C19 H16.64 Mn N2 O7.32 S'
_chemical_formula_weight         477.10
_chemical_name_systematic
;
catena-Poly[[[cis-diaqua(1,10-phenanthroline-\k^2^N,N')manganese(II)]-\m~2~-
3-sulfonatobenzoato-\k^2^O:O'] 0.32-hydrate]
;
_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                 107.4130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4739(11)
_cell_length_b                   7.6406(6)
_cell_length_c                   18.9230(15)
_cell_measurement_reflns_used    3170
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.3
_cell_volume                     1996.8(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10076
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.8476
_exptl_absorpt_correction_T_min  0.8162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0518
_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^)+(0.064P)^2^+2.9349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                3193
_reflns_number_total             3539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209746
_cod_database_fobs_code          2209746