Towards a selective synthetic route for cobalt amino acid complexes and their application in ring opening polymerization of rac-lactide
Ruiz, Andrés Castro; Damodaran, Krishna K.; Suman, Sigridur G.; RSC Advances 11 (2021) 16326–16338; doi:10.1039/D1RA02909F

data_7242749
_publ_section_title
;
 Towards a selective synthetic route for cobalt amino acid complexes and
 their application in ring opening polymerization of rac-lactide
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              16326
_journal_page_last               16338
_journal_paper_doi               10.1039/D1RA02909F
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C14 H16 Co N5 O7'
_chemical_formula_weight         425.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4922(7)
_cell_length_b                   10.5900(7)
_cell_length_c                   15.1072(10)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.294
_cell_measurement_theta_min      3.047
_cell_volume                     1678.60(19)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_collection       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'MERCURY CSD 3.8'
_computing_publication_material  'MERCURY CSD 3.8'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59151
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.483
_diffrn_reflns_theta_min         3.048
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0725 before and 0.0496 after correction. The Ratio of minimum to maximum transmission is 0.8048. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.426(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0421P)^2^+0.1281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                6212
_reflns_number_total             7083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra02909f2.cif
_cod_data_source_block           mo_SGS_ACR_163_0ma_a
_cod_database_code               7242749
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.830
_shelx_res_checksum              85374