Site-Selective Catalytic Carboxylation of Unsaturated Hydrocarbons with CO<sub>2</sub> and Water.
Gaydou, Morgane; Moragas, Toni; Juliá-Hernández, Francisco; Martin, Ruben; Journal of the American Chemical Society 139 (2017) 12161–12164; doi:10.1021/jacs.7b07637

data_4131623
_publ_section_title
;
 Site-Selective Catalytic Carboxylation of Unsaturated Hydrocarbons with
 CO<sub>2</sub> and Water.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12161
_journal_page_last               12164
_journal_paper_doi               10.1021/jacs.7b07637
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C16 H13 F3 O2'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7660(11)
_cell_length_b                   5.5591(3)
_cell_length_c                   16.8685(12)
_cell_measurement_reflns_used    3644
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker APEX2 v2011.4-0'
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_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
_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     0.0352
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_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         30.404
_diffrn_reflns_theta_min         2.449
_diffrn_source                   'Microfocus source E025 IuS'
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_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
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_exptl_absorpt_correction_type   empirical
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; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
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_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.442
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4100
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_refine_ls_R_factor_gt           0.0522
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.6734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2841
_reflns_number_total             4100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b07637_si_001.cif
_cod_data_source_block           mo_mg1575_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4131623
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              16285
_shelx_hkl_checksum              3452