The first manganese(II) compound with the saccharinate ligand present both in the complex cation and as the counter-ion: [Mn(bipy)~2~(sac)(H~2~O)]^+^^.^sac^{-^}
Dillon, Keith B.; Bilton, Clair; Howard, Judith A. K.; Hoy, Vanessa J.; Deng, Robert M. K.; Sethatho, David T.; Acta Crystallographica Section C 55 (1999) 330–332; doi:10.1107/S0108270198013663

data_2008229
_publ_section_title
;
 The first manganese(II) compound with the saccharinate ligand present
 both in the complex cation and as the counter-ion:
 [Mn(bipy)~2~(sac)(H~2~O)]^+^^.^sac^{-^}
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              330
_journal_page_last               332
_journal_paper_doi               10.1107/S0108270198013663
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Mn (C10 H8 N2)2 (C7 H4 N S O3) (H2 O)] C7 H4 N S O3'
_chemical_formula_moiety         'C27 H22 Mn N5 O4 S1, C7 H4 N1 O3 S1'
_chemical_formula_sum            'C34 H26 Mn N6 O7 S2'
_chemical_formula_weight         749.67
_chemical_name_systematic
(saccharinato)aquabis(2,2'-bipyridene)manganese(II)saccharinate
_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                 93.0040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7544(2)
_cell_length_b                   31.6493(10)
_cell_length_c                   13.2174(4)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    150
_cell_measurement_theta_max      17.31
_cell_measurement_theta_min      3.24
_cell_volume                     3239.37(16)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1991)'
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16761
_diffrn_reflns_theta_max         25
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   'multiscan (SADABS; Sheldrick 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     529
_refine_ls_number_reflns         4665
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.5595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.079
_refine_ls_wR_factor_ref         0.105
_reflns_number_observed          2852
_reflns_number_total             4669
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1256.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.5595P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.5595P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3239.4(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008229