Linkage isomeric oxamate chelates: <i>rac</i>-bis(ethane-1,2-diamine)oxamatocobalt(III) bis(trifluoromethanesulfonate) dihydrate and Λ(+)~578~-bis(ethane-1,2-diamine)[oxamato(2{-})]cobalt(III) trifluoromethanesulfonate
Hammershøi, Anders; Magnussen, Magnus; Acta Crystallographica Section C 65 (2009) m201–m204; doi:10.1107/S0108270109013122

data_2017108
_publ_section_title
;
 Linkage isomeric oxamate chelates:
 <i>rac</i>-bis(ethane-1,2-diamine)oxamatocobalt(III)
 bis(trifluoromethanesulfonate) dihydrate and
 \L(+)~578~-bis(ethane-1,2-diamine)[oxamato(2{-})]cobalt(III)
 trifluoromethanesulfonate
;
_journal_coeditor_code           MX3011
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m201
_journal_page_last               m204
_journal_paper_doi               10.1107/S0108270109013122
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (C2 H2 N O3) (C2 H8 N2)2] (C F3 S O3)2 , 2H2 O'
_chemical_formula_moiety         'C6 H18 Co N5 O3 2+ , 2C F3 O3 S - , 2H2 O'
_chemical_formula_sum            'C8 H22 Co F6 N5 O11 S2'
_chemical_formula_weight         601.36
_chemical_name_systematic
;<i>rac</i>-bis(ethane-1,2-diamine)(oxamato-\k^2^<i>O</i>^1^,<i>O</i>^2^)cobalt(III) bis(trifluoromethanesulfonate)
dihydrate
;
_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
_cell_angle_alpha                92.214(5)
_cell_angle_beta                 94.350(5)
_cell_angle_gamma                98.257(7)
_cell_formula_units_Z            2
_cell_length_a                   6.2621(9)
_cell_length_b                   10.6826(7)
_cell_length_c                   16.4111(6)
_cell_measurement_reflns_used    27593
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      1.93
_cell_volume                     1081.95(18)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f 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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68590
_diffrn_reflns_theta_full        40.08
_diffrn_reflns_theta_max         40.08
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.693
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         13446
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0217P)^2^+0.6052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                10801
_reflns_number_total             13446
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mx3011.cif
_cod_data_source_block           I
_cod_database_code               2017108