Substrate-Triggered Stereoselective Preparation of Highly Substituted Organic Carbonates
Laserna, Victor; Martin, Eddy; Escudero-Adán, Eduardo C.; Kleij, Arjan W.; ACS Catalysis 7 (2017) 5478–; doi:10.1021/acscatal.7b01748

data_4514168
_publ_section_title
;
 Substrate-Triggered Stereoselective Preparation of Highly Substituted
 Organic Carbonates
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              5478
_journal_paper_doi               10.1021/acscatal.7b01748
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C7 H10 O4'
_chemical_formula_weight         158.15
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_measurement_reflns_used    5708
_cell_measurement_temperature    100(2)
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_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
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_diffrn_measured_fraction_theta_max 0.936
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_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Quazar MX Multilayer Optics'
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_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.538
_diffrn_reflns_theta_min         2.800
_diffrn_source                   'Microfocus source E025 IuS'
_diffrn_source_current           0.6
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.976
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_diff_density_max         0.330
_refine_diff_density_min         -0.371
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         2462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0544P)^2^+0.1917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2204
_reflns_number_total             2462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs7b01748_si_002.cif
_cod_data_source_block           mo_vlab20A_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514166--4514168.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4514168
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              17192
_shelx_hkl_checksum              30693