Sustainable Synthesis of Cyclic Carbonates from Terminal Epoxides by a Highly Efficient CaI<sub>2</sub>/1,3-Bis[tris(hydroxymethyl)-methylamino]-propane Catalyst.
Liu, Kuan-Ting; Chuang, Jia-Yu; Jeng, Ru-Jong; Leung, Man-Kit; ACS omega 6 (2021) 27279–27287; doi:10.1021/acsomega.1c04086

data_4519104
_publ_section_title
;
 Sustainable Synthesis of Cyclic Carbonates from Terminal Epoxides by a
 Highly Efficient
 CaI<sub>2</sub>/1,3-Bis[tris(hydroxymethyl)-methylamino]-propane
 Catalyst.
;
_journal_issue                   41
_journal_name_full               'ACS omega'
_journal_page_first              27279
_journal_page_last               27287
_journal_paper_doi               10.1021/acsomega.1c04086
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C19 H20 O4'
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_space_group_name_Hall           '-P 1'
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_diffrn_ambient_temperature      295(2)
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_diffrn_measurement_method       '\w scans'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.289
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_exptl_crystal_size_max          0.15
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1899
_reflns_number_total             3545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c04086_si_003.cif
_cod_data_source_block           ic20101
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_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              8124
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