Stereoselective one-pot synthesis of polypropionates
Guo-Ming Ho; Medel Manuel L. Zulueta; Shang-Cheng Hung; Nature Cummunications 8 (2017) 679–; doi:10.1038/s41467-017-00787-y

data_1547712
_publ_section_title
;
 Stereoselective one-pot synthesis of polypropionates
;
_journal_name_full               'Nature Cummunications'
_journal_page_first              679
_journal_paper_doi               10.1038/s41467-017-00787-y
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C11 H18 O4'
_chemical_formula_sum            'C11 H18 O4'
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_atom_sites_solution_hydrogens   difmap
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_cell_length_c                   11.9748(6)
_cell_measurement_reflns_used    3251
_cell_measurement_temperature    100.0(2)
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        CrysAlisPro, Oxford Diffraction Ltd.,
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_computing_data_collection
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        CrysAlisPro, Oxford Diffraction Ltd.,
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        CrysAlisPro, Oxford Diffraction Ltd.,
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(2)
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_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0185515
_diffrn_orient_matrix_UB_12      -0.028597
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_diffrn_orient_matrix_UB_32      -0.1005719
_diffrn_orient_matrix_UB_33      -0.0001647
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0529
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.85
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.474
_diffrn_reflns_theta_min         3.003
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9784
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        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
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        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
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_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.345
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+0.1476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0
_reflns_number_gt                2301
_reflns_number_total             2643
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            41467_2017_787_MOESM4_ESM.cif
_cod_data_source_block           i13226
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        558.69(4)
_cod_database_code               1547712