An X-ray investigation of stereoselectivity in the interactions of [Co(en)3]3+ with [Co(ox)3]3− (en is ethane-1,2-diamine and ox is oxalate)
Gallagher, Megan K.; Baker, Jonathan; Black, Robert; Oliver, Allen G.; Lappin, A. Graham; Acta Crystallographica Section C Structural Chemistry 78 (2022) –; doi:10.1107/S2053229622002194

data_2022580
_publ_section_title
;
 An X-ray investigation of stereoselectivity in the interactions of
 [Co(en)3]3+ with [Co(ox)3]3&#x2212; (en is ethane-1,2-diamine and ox is
 oxalate)
;
_journal_coeditor_code           EP3021
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229622002194
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Co (C2 H8 N2)3] [Co (C2 O4)3], 5H2 O'
_chemical_formula_moiety         'C6 H24 Co N6 3+, C6 Co O12 3-, 5(H2 O)'
_chemical_formula_sum            'C12 H34 Co2 N6 O17'
_chemical_formula_weight         652.31
_chemical_name_systematic
;
Tris(ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>')cobalt(III)
tris(oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^)cobaltate(III) pentahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                77.480(12)
_cell_angle_beta                 74.393(12)
_cell_angle_gamma                72.198(12)
_cell_formula_units_Z            2
_cell_length_a                   8.606(5)
_cell_length_b                   12.153(8)
_cell_length_c                   13.562(8)
_cell_measurement_reflns_used    2978
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.20
_cell_volume                     1286.6(14)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al</i>., 2020)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.1399
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17566
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.616
_diffrn_reflns_theta_min         1.576
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8391
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.034
_refine_diff_density_max         2.196
_refine_diff_density_min         -0.863
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+7.2608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2363
_reflns_number_gt                3250
_reflns_number_total             5289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ep3021sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1286.7(14)
_cod_database_code               2022580
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              40858
_shelx_res_checksum              20024
_shelx_fab_checksum              36093
_cod_database_fobs_code 2022580