<i>catena</i>-Poly[[<i>cis</i>-diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)]-μ~2~-5-sulfonatosalicylato-κ^2^<i>O</i>:<i>O</i>']
Fan, Sai-Rong; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m1298–m1300; doi:10.1107/S1600536805017861

data_2206126
_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~-5-sulfonatosalicylato-\k^2^<i>O</i>:<i>O</i>']
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1298
_journal_page_last               m1300
_journal_paper_doi               10.1107/S1600536805017861
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn (C12 H8 N2) (C7 H4 S O6) (H2 O)2]'
_chemical_formula_moiety         'C19 H16 Mn N2 O8 S'
_chemical_formula_sum            'C19 H16 Mn N2 O8 S'
_chemical_formula_weight         487.34
_chemical_name_systematic
;
 ?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.4210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4166(9)
_cell_length_b                   7.7234(5)
_cell_length_c                   18.6868(11)
_cell_measurement_reflns_used    5871
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.237
_cell_measurement_theta_min      2.285
_cell_volume                     1985.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker SMART APEX area-detector diffractometer'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10821
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.8797
_exptl_absorpt_correction_T_min  0.7188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.5664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                3537
_reflns_number_total             3888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6197.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206126