Synthesis of Bio-Derived Cyclic Carbonates from Renewable Resources
de la Cruz-Martínez, Felipe; Martínez de Sarasa Buchaca, Marc; Martínez, Javier; Fernández-Baeza, Juan; Sánchez-Barba, Luis F.; Rodríguez-Diéguez, Antonio; Castro-Osma, José A.; Lara-Sánchez, Agustín; ACS Sustainable Chemistry & Engineering  (2019) –; doi:10.1021/acssuschemeng.9b06016

data_4517152
_publ_section_title
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 Synthesis of Bio-Derived Cyclic Carbonates from Renewable Resources
;
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_paper_doi               10.1021/acssuschemeng.9b06016
_journal_year                    2019
_chemical_formula_sum            'C34 H49 Al N6 O'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                98.197(3)
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_cell_angle_gamma                97.372(3)
_cell_formula_units_Z            2
_cell_length_a                   9.512(3)
_cell_length_b                   11.725(3)
_cell_length_c                   17.418(5)
_cell_measurement_reflns_used    2822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.73
_cell_measurement_theta_min      2.25
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_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
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_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.575
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_av_unetI/netI     0.1502
_diffrn_reflns_Laue_measured_fraction_full 0.575
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         20.890
_diffrn_reflns_theta_min         2.242
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             632
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.1146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+15.1740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2744
_refine_ls_wR_factor_ref         0.3031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2490
_reflns_number_total             3821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc9b06016_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1835.7(10)
_cod_database_code               4517152
_shelxl_version_number           2014-3
_shelx_res_checksum              1078
_shelx_hkl_checksum              21130
_shelx_fab_checksum              63324