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_2017109
_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 H N O3) (C2 H8 N2)2] (C F3 S O3)'
_chemical_formula_moiety         'C6 H17 Co1 N5 O3 + , C F3 O3 S -'
_chemical_formula_sum            'C7 H17 Co F3 N5 O6 S'
_chemical_formula_weight         415.25
_chemical_name_systematic
;
\L(+)~578~-bis(ethane-1,2-diamine)[oxamato(2-)-
\k^2^<i>N</i>,<i>O</i>^1^]cobalt(III) trifluoromethanesulfonate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.517(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6398(4)
_cell_length_b                   11.6663(8)
_cell_length_c                   9.2846(10)
_cell_measurement_reflns_used    29543
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      1.74
_cell_volume                     714.56(10)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35436
_diffrn_reflns_theta_full        40.13
_diffrn_reflns_theta_max         40.13
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Gaussian integration (Coppens, 1970)'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.747
_refine_ls_abs_structure_details 'Flack (1983), with 4283 Friedel pairs'
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         8895
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0149P)^2^+0.1524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0469
_reflns_number_gt                8611
_reflns_number_total             8895
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mx3011.cif
_cod_data_source_block           II
_cod_original_cell_volume        714.55(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2017109
_cod_database_fobs_code          2017109