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_2010596
_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
'[Co (C7 H4 N O3 S) (C10 H8 N2)2 (H2 O)] (C7 H4 N O3 S)'
_chemical_formula_moiety         'C27 H22 Co N5 O4 S 1+, C7 H4 N O3 S 1-'
_chemical_formula_sum            'C34 H26 Co N6 O7 S2'
_chemical_formula_weight         753.66
_chemical_melting_point          455
_chemical_name_systematic
;
(1,2-benzisothiazol-3(2H)-one-1,1-dioxide)aquabis(2,2'-bipyridine)
cobalt(II)1,2-benzisothiazol-3(2H)-one-1,1-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.69820(10)
_cell_length_b                   31.3359(5)
_cell_length_c                   13.2179(2)
_cell_measurement_reflns_used    501
_cell_measurement_temperature    150
_cell_measurement_theta_max      19.99
_cell_measurement_theta_min      14.87
_cell_volume                     3183.36(8)
_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 .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  .030
_diffrn_reflns_av_sigmaI/netI    .0255
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22343
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    .732
_exptl_absorpt_correction_T_max  .803
_exptl_absorpt_correction_T_min  .651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .37
_refine_diff_density_min         -.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         7238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          .043
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0214P)^2^+2.8879P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .073
_refine_ls_wR_factor_ref         .079
_reflns_number_gt                6294
_reflns_number_total             7238
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1359.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010596