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_2022160
_publ_section_title
;
 Reactivity trends of cobalt(III) complexes towards various amino acids
 based on the properties of the amino acid alkyl chains
;
_journal_coeditor_code           DG3007
_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_absolute_configuration unk
_chemical_formula_iupac          '[Co (C5 H8 N O2) (C6 H18 N4)] I2, H2 O'
_chemical_formula_moiety         'C11 H26 Co N5 O2 2+, 2(I -), H2 O1'
_chemical_formula_sum            'C11 H28 Co I2 N5 O3'
_chemical_formula_weight         591.11
_chemical_name_systematic
;(<i>L</i>-Prolinato-\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) diiodide
monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4554(7)
_cell_length_b                   9.9010(8)
_cell_length_c                   10.3668(8)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    99.96
_cell_measurement_theta_max      28.417
_cell_measurement_theta_min      2.173
_cell_volume                     962.07(13)
_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      99.96
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0433
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.422
_diffrn_reflns_theta_min         1.982
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.118
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.041
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.452
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2010 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.023(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         4668
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0195P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                4559
_reflns_number_total             4668
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3007sup1.cif
_cod_data_source_block           mo_18ca_kb36_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2022160
_cod_database_fobs_code          2022160
_shelx_estimated_absorpt_t_min   0.420
_shelx_estimated_absorpt_t_max   0.600
_shelx_hkl_checksum              66786
_shelx_res_checksum              4951