Two saccharinate complexes: [Mn(phen)~2~(sac)(H~2~O)]^+^·sac^{–^} and [Co(bipy)~2~(sac)(H~2~O)]^+^·sac^{–^}
Deng, Robert M. K.; Bilton, Clair; Dillon, Keith B.; Howard, Judith A. K.; Acta Crystallographica Section C 56 (2000) 142–145; doi:10.1107/S0108270199012664

data_2010595
_publ_section_title
;
 Two saccharinate complexes:
 [Mn(phen)~2~(sac)(H~2~O)]^+^&#x00B7;sac^{--^} and
 [Co(bipy)~2~(sac)(H~2~O)]^+^&#x00B7;sac^{--^}
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              142
_journal_page_last               145
_journal_paper_doi               10.1107/S0108270199012664
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Mn (C7 H4 N O3 S) (C12 H8 N2)2 (H2 O)] (C7 H4 N O3 S)'
_chemical_formula_moiety         'C31 H22 Mn N5 O4 S +, C7 H4 N O3 S -'
_chemical_formula_sum            'C38 H26 Mn N6 O7 S2'
_chemical_formula_weight         797.71
_chemical_melting_point          485
_chemical_name_systematic
;
(1,2-benzisothiazol-3(2H)-one-1,1-dioxide)aquabis(1,10-phenanthroline)
manganese(II)1,2-benzisothiazol-3(2H)-one-1,1-dioxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.01(3)
_cell_angle_beta                 96.19(3)
_cell_angle_gamma                91.54(3)
_cell_formula_units_Z            2
_cell_length_a                   7.943(2)
_cell_length_b                   14.448(3)
_cell_length_c                   15.336(3)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      10.25
_cell_volume                     1726.4(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full .861
_diffrn_measured_fraction_theta_max .861
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_av_sigmaI/netI    .0483
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13847
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    .566
_exptl_absorpt_correction_T_max  .945
_exptl_absorpt_correction_T_min  .773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .10
_refine_diff_density_max         .39
_refine_diff_density_min         -.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8956
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          .069
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0591P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .107
_refine_ls_wR_factor_ref         .095
_reflns_number_gt                6420
_reflns_number_total             8956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1359.cif
_cod_data_source_block           I
_cod_original_cell_volume        1726.3(6)
_cod_database_code               2010595