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_7242751
_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            'C28 H56 Cl4 Co3 N8 O20'
_chemical_formula_weight         1143.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                72.939(2)
_cell_angle_beta                 75.785(2)
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_cell_length_b                   10.3798(8)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.07
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_cell_volume                     1168.30(15)
_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 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_min       -20
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_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         30.096
_diffrn_reflns_theta_min         2.976
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0469 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.7878.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             589
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_refine_diff_density_max         0.512
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         6847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0344P)^2^+0.4408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6482
_reflns_number_total             6847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra02909f2.cif
_cod_data_source_block           mo_SGS_ACR_137_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7242751
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.727
_shelx_estimated_absorpt_t_max   0.832
_shelx_res_checksum              10624