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_7242748
_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 H18 Cl Co N4 O5'
_chemical_formula_weight         416.70
_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
_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                 106.081(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8928(7)
_cell_length_b                   19.9184(17)
_cell_length_c                   10.8042(9)
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.87
_cell_volume                     1632.1(2)
_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 4.2.0'
_computing_publication_material  'MERCURY CSD 4.2.0'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SAINT V8.35A (?, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.0744
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38925
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.447
_diffrn_reflns_theta_min         2.874
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0674 after correction. The Ratio of minimum to maximum transmission is 0.7030. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0526P)^2^+1.8827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3308
_reflns_number_total             4102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra02909f2.cif
_cod_data_source_block           mo_AACR1_174_1_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242748
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              28354