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_7242750
_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_absolute_configuration syn
_chemical_formula_sum            'C23 H33.5 Cl Co N4.5 O4'
_chemical_formula_weight         531.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-12 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.193(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.1914(10)
_cell_length_b                   24.4687(11)
_cell_length_c                   11.0348(5)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      2.76
_cell_measurement_theta_min      77.96
_cell_volume                     5712.9(5)
_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 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44343
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.325
_diffrn_reflns_theta_min         2.761
_exptl_absorpt_coefficient_mu    5.843
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1380 before and 0.0932 after correction. The Ratio of minimum to maximum transmission is 0.7356. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       plate
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.125(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         12007
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+2.8278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1755
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                9007
_reflns_number_total             12007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra02909f2.cif
_cod_data_source_block           cu_sgs_acr_136_2_lt_0m_b_sq
_cod_depositor_comments
;

2024-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C46 H67 Cl2 Co2 N9 O8'
_cod_original_formula_weight         1062.84
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7242750
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.373
_shelx_estimated_absorpt_t_max   0.621
_shelx_res_checksum              36634
_shelx_fab_checksum              6404