Cationic Cobaltammines as Anion Receptors: Synthesis, Spectroscopic and X-ray Structural Study of Biologically Important Saccharinate Salt, [cis-Co(en)~2~(N~3~)~2~](C~7~H~4~NSO~3~)
Rajni Sharma; Raj Pal Sharma; Konstantin Karaghiosoff; Thomas M. Klapoetke; Miguel Quirós; Juan M. Salas; Journal of Molecular Structure 930 (2009) 88–94; doi:10.1016/j.molstruc.2009.04.043

data_1544272
_publ_section_title
;
 Cationic Cobaltammines as Anion Receptors: Synthesis, Spectroscopic and
 X-ray Structural Study of Biologically Important Saccharinate Salt,
 [cis-Co(en)~2~(N~3~)~2~](C~7~H~4~NSO~3~)
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              88
_journal_page_last               94
_journal_paper_doi               10.1016/j.molstruc.2009.04.043
_journal_volume                  930
_journal_year                    2009
_chemical_formula_moiety         'C4 H16 Co N10 +, C7 H4 N S O3 -'
_chemical_formula_sum            'C11 H20 Co N11 O3 S'
_chemical_formula_weight         445.37
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.3689(10)
_cell_angle_beta                 100.9178(10)
_cell_angle_gamma                97.1580(10)
_cell_formula_units_Z            2
_cell_length_a                   7.3164(5)
_cell_length_b                   11.4668(8)
_cell_length_c                   11.9873(8)
_cell_measurement_reflns_used    5049
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.90
_cell_volume                     905.69(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Xtal_Gx (S. Hall & D. Du Boulay)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10337
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.9073
_exptl_absorpt_correction_T_min  0.7217
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0500P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                3655
_reflns_number_total             4055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sacarino.cif
_cod_data_source_block           sacarino
_cod_database_code               1544272
_cod_database_fobs_code          1544272