Stereoselective polymerization of methyl methacrylate and rac-lactide mediated by iminomethylpyridine based Cu(ii) complexes
Lee, Jaegyeong; Yoon, Minyoung; Lee, Hyosun; Nayab, Saira; RSC Advances 10 (2020) 16209–16220; doi:10.1039/D0RA00805B

data_7240388
_publ_section_title
;
 Stereoselective polymerization of methyl methacrylate and rac-lactide
 mediated by iminomethylpyridine based Cu(ii) complexes
;
_journal_issue                   27
_journal_name_full               'RSC Advances'
_journal_page_first              16209
_journal_page_last               16220
_journal_paper_doi               10.1039/D0RA00805B
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C9 H12 Cl2 Cu N2 O'
_chemical_formula_weight         298.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-04-11 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.56(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8760(18)
_cell_length_b                   6.9330(14)
_cell_length_c                   18.664(4)
_cell_measurement_reflns_used    19224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.548
_cell_measurement_theta_min      0.361
_cell_volume                     1146.3(4)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury 4.1.0'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13176
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.779
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       cubic
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.157
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_refine_diff_density_min         -2.403
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         4618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0577
_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^)+(0.1121P)^2^+0.3926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4392
_reflns_number_total             4618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra00805b2.cif
_cod_data_source_block           LBCu
_cod_depositor_comments
;
Adding full bibliography for 7240388--7240391.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H48 Cl8 Cu4 N8 O4'
_cod_original_formula_weight         1194.58
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240388
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.846
_shelx_res_checksum              4720