Direct Difluoromethylation of Aryl Halides via Base Metal Catalysis at Room Temperature.
Xu, Long; Vicic, David A.; Journal of the American Chemical Society 138 (2016) 2536–2539; doi:10.1021/jacs.6b00053

data_4130086
_publ_section_title
;
 Direct Difluoromethylation of Aryl Halides via Base Metal Catalysis at
 Room Temperature.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2536
_journal_page_last               2539
_journal_paper_doi               10.1021/jacs.6b00053
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C14 H26 F4 N4 O2 Zn'
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_space_group_crystal_system      monoclinic
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_cell_angle_beta                 128.5440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0565(14)
_cell_length_b                   9.8443(8)
_cell_length_c                   13.4192(10)
_cell_measurement_reflns_used    17021
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.88
_cell_volume                     1865.6(3)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      145(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.616
_diffrn_reflns_theta_min         2.885
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       platelet
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+5.0685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2433
_reflns_number_total             2585
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b00053_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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      'C 2/c'
_cod_database_code               4130086
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.973
_shelxl_version_number           2014/6
_shelx_res_checksum              3817
_shelx_hkl_checksum              26022