Aquabis(2,2'-bipyridine)(3-carboxylato-4-hydroxybenzenesulfonato)manganese(II) dihydrate
Fan, Sai-Rong; Zhu, Long-Guan; Xiao, Hong-Ping; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m377–m378; doi:10.1107/S1600536805002321

data_2205095
_publ_section_title
;Aquabis(2,2'-bipyridine)(3-carboxylato-4-hydroxybenzenesulfonato)manganese(II)
 dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m377
_journal_page_last               m378
_journal_paper_doi               10.1107/S1600536805002321
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn (C7 H4 O6 S) (C10 H8 N2)2 (H2 O)], 2 H2 O'
_chemical_formula_moiety         'C27 H22 Mn N4 O7 S, 2(H2 O)'
_chemical_formula_sum            'C27 H26 Mn N4 O9 S'
_chemical_formula_weight         637.52
_chemical_name_systematic
;Aquabis(2,2'-bipyridine)(3-carboxylato-4-hydroxybenzenesulfonato)manganese(II)
dihydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.5009(13)
_cell_angle_beta                 84.7304(14)
_cell_angle_gamma                80.7830(13)
_cell_formula_units_Z            2
_cell_length_a                   9.8406(6)
_cell_length_b                   10.1729(6)
_cell_length_c                   15.2354(9)
_cell_measurement_reflns_used    3913
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.5
_cell_volume                     1441.76(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12401
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.048
_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^)+(0.0667P)^2^+0.2944P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.125
_reflns_number_gt                5289
_reflns_number_total             6350
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6038.cif
_cod_data_source_block           I
_cod_database_code               2205095
_cod_database_fobs_code          2205095