Crafting tailored, well-defined block copolymers of cyclic esters with an organomagnesium initiator.
Nath, Priyanku; Sagar, Shweta; Ray, Aranya; Karmakar, Himadri; Sarkar, Alok; Chandrasekhar, Vadapalli; Panda, Tarun K.; Chemical communications (Cambridge, England) 61 (2025) 2341–2344; doi:10.1039/d4cc05070c

data_1573583
_publ_section_title
;
 Crafting tailored, well-defined block copolymers of cyclic esters with an
 organomagnesium initiator.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2341
_journal_page_last               2344
_journal_paper_doi               10.1039/d4cc05070c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C49 H69 Mg N4 P Si'
_chemical_formula_sum            'C49 H69 Mg N4 P Si'
_chemical_formula_weight         797.45
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-28 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                85.417(3)
_cell_angle_beta                 85.746(3)
_cell_angle_gamma                80.856(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9738(12)
_cell_length_b                   12.7041(12)
_cell_length_c                   18.1148(19)
_cell_measurement_reflns_used    131794
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.309
_cell_measurement_theta_min      1.883
_cell_volume                     2480.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  Ortep-3
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            131794
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         1.883
_diffrn_source                   Mo-source
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_description       plates
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.840
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12328
_refine_ls_number_restraints     397
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0573P)^2^+0.5605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7301
_reflns_number_total             12328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05070c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 1573583.cif.'
_cod_database_code               1573583
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.901
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              51894