<i>cis</i>-Diaquabis(1,10-phenanthroline)manganese(II) 4-sulfonatobenzoate 6.5-hydrate
Zhang, Li-Ping; Zhu, Long-Guan; Cai, Guo-Qiang; Acta Crystallographica Section E 61 (2005) m2634–m2636; doi:10.1107/S1600536805037001

data_2207465
_publ_section_title
;
 <i>cis</i>-Diaquabis(1,10-phenanthroline)manganese(II)
 4-sulfonatobenzoate 6.5-hydrate
;
_journal_coeditor_code           BV6037
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2634
_journal_page_last               m2636
_journal_paper_doi               10.1107/S1600536805037001
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Mn (C12 H8 N2)2 (H2 O)2] (C7 H4 O5 S) , 6.5H2 O'
_chemical_formula_moiety
'C24 H20 Mn1 N4 O2 2+ , C7 H4 O5 S 2- , 6.5H2 O'
_chemical_formula_sum            'C31 H37 Mn N4 O13.5 S'
_chemical_formula_weight         769.15
_chemical_name_systematic
;cis-Diaquabis(1,10-phenanthroline)manganese(II) 4-sulfonatobenzoate
 6.5-hydrate
;
_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           SHELXL97
_cell_angle_alpha                106.408(2)
_cell_angle_beta                 101.9080(10)
_cell_angle_gamma                114.8950(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4689(10)
_cell_length_b                   13.0731(11)
_cell_length_c                   13.3104(11)
_cell_measurement_reflns_used    4511
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.5
_cell_volume                     1751.1(3)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.059
_diffrn_reflns_av_sigmaI/netI    0.055
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8888
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             791
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.49
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.050
_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^)+(0.0852P)^2^+0.1951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.140
_refine_ls_wR_factor_ref         0.145
_reflns_number_gt                5105
_reflns_number_total             6101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv6037.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C31 H37 Mn1 N4 O13.5 S1'
_cod_database_code               2207465
_cod_database_fobs_code          2207465