Solvothermal Alcoholysis Method for Recycling High-Consistency Silicone Rubber Waste
Petrus, Rafał; Utko, Józef; Gniłka, Radosław; Fleszar, Mariusz G.; Lis, Tadeusz; Sobota, Piotr; Macromolecules 54 (2021) 2449–2465; doi:10.1021/acs.macromol.0c02773

data_1560496
_publ_section_title
;
 Solvothermal Alcoholysis Method for Recycling High-Consistency Silicone
 Rubber Waste
;
_journal_issue                   5
_journal_name_full               Macromolecules
_journal_page_first              2449
_journal_page_last               2465
_journal_paper_doi               10.1021/acs.macromol.0c02773
_journal_volume                  54
_journal_year                    2021
_chemical_formula_moiety         'C32 H28 Na2 O12 Zn, 2(C H2 Cl2)'
_chemical_formula_sum            'C34 H32 Cl4 Na2 O12 Zn'
_chemical_formula_weight         885.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.603(2)
_cell_length_b                   17.941(3)
_cell_length_c                   25.607(5)
_cell_measurement_reflns_used    14452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      1.58
_cell_volume                     7628(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       \w
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38849
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.590
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       plates
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         16639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0373P)^2^+7.2737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13106
_reflns_number_total             16639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma0c02773_si_002.cif
_cod_data_source_block           13
_cod_depositor_comments
;

2023-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C68 H64 Cl8 Na4 O24 Zn2'
_cod_original_formula_weight         1771.49
_cod_original_formula_moiety         'C64 H56 Na4 O24 Zn2, 4(C H2 Cl2)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560496
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.588
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              33477
_shelx_hkl_checksum              5593