[Ru]-Catalyzed olefin metathesis and ethenolysis for the synthesis and recycling of bio-based polycarbonates and polycyanurates
Pinson, Dana M.; Eckstrom, Francesca D.; Ostrom, Gregory S.; Randall McClain, K.; Baldwin, Lawrence C.; Harvey, Benjamin G.; Polymer Chemistry 16 (2025) 133–148; doi:10.1039/D4PY00940A

data_1573033
_publ_section_title
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 [Ru]-Catalyzed olefin metathesis and ethenolysis for the synthesis and
 recycling of bio-based polycarbonates and polycyanurates
;
_journal_issue                   2
_journal_name_full               'Polymer Chemistry'
_journal_page_first              133
_journal_page_last               148
_journal_paper_doi               10.1039/D4PY00940A
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C21 H22 O5'
_chemical_formula_sum            'C21 H22 O5'
_chemical_formula_weight         354.406
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2024-06-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-04 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.624(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9421(5)
_cell_length_b                   8.6790(3)
_cell_length_c                   13.2926(4)
_cell_measurement_reflns_used    6291
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.61
_cell_volume                     1801.46(10)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12445
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0940 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.9552.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       prism
_exptl_crystal_F_000             752.521
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.348
_exptl_crystal_size_min          0.244
_refine_diff_density_max         0.2043
_refine_diff_density_min         -0.1704
_refine_diff_density_rms         0.0361
_refine_ls_d_res_high            0.8300
_refine_ls_d_res_low             7.8076
_refine_ls_extinction_coef       0.0052(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0918
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+1.1515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1474
_reflns_number_total             1644
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4py00940a2.cif
_cod_data_source_block           RM_DMP_2_69_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 1573032--1573034.cif.'
_cod_database_code               1573033
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00B(H00b,H00c)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A), C00C(H00d)
2.c X=CH2 refined with riding coordinates:
 C10(H10a,H10b)
2.d Idealised Me refined as rotating group:
 C00D(H00e,H00f,H00g)
;
_olex2_submission_special_instructions 'No special instructions were received'