Reactivity trends of cobalt(III) complexes towards various amino acids based on the properties of the amino acid alkyl chains
Arderne, Charmaine; Batchelor, Kyle Fraser; Uprety, Bhawna; Chandran, Rahul; Abrahamse, Heidi; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620007123

data_2022161
_publ_section_title
;
 Reactivity trends of cobalt(III) complexes towards various amino acids
 based on the properties of the amino acid alkyl chains
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620007123
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Co (C4 H7 N2 O3) (C6 H18 N4)] (Cl) (Cl O4)'
_chemical_formula_moiety         'C11 H24 Co N5 O2 2+, Cl -, Cl O4 -'
_chemical_formula_sum            'C11 H24 Cl2 Co N5 O6'
_chemical_formula_weight         452.18
_chemical_name_systematic
;(<i>L</i>-Asparaginato-\k^2^<i>N</i>,<i>O</i>)[tris(2-aminoethyl)amine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']cobalt(III) chloride
perchlorate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5479)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.651(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6098(14)
_cell_length_b                   11.1177(11)
_cell_length_c                   13.6429(14)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.122
_cell_measurement_theta_min      2.500
_cell_volume                     1811.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.258
_diffrn_reflns_theta_min         2.500
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       plank
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4480
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+1.9256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                3897
_reflns_number_total             4480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3007sup1.cif
_cod_data_source_block           mo_18ca_kb35_0ma
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022161
_cod_database_fobs_code          2022161
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.876
_shelx_hkl_checksum              40908
_shelx_res_checksum              33694