α-Difluoromethylation on sp(3) Carbon of Nitriles Using Fluoroform and Ruppert-Prakash Reagent.
Aikawa, Kohsuke; Maruyama, Kenichi; Honda, Kazuya; Mikami, Koichi; Organic letters 17 (2015) 4882–4885; doi:10.1021/acs.orglett.5b02438

data_1555327
_publ_section_title
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 \a-Difluoromethylation on sp(3) Carbon of Nitriles Using Fluoroform and
 Ruppert-Prakash Reagent.
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_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              4882
_journal_page_last               4885
_journal_paper_doi               10.1021/acs.orglett.5b02438
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C15 H10 Cl F2 N'
_chemical_formula_weight         277.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.544(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5538(5)
_cell_length_b                   13.9376(10)
_cell_length_c                   13.7540(11)
_cell_measurement_reflns_used    363
_cell_measurement_temperature    93.(2)
_cell_measurement_theta_max      21.7683
_cell_measurement_theta_min      2.0598
_cell_volume                     1255.11(17)
_computing_cell_refinement       'APEX3 v2015.5-RC5 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      93.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8635
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0314P)^2^+1.0099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                1636
_reflns_number_total             2363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b02438_si_002.cif
_cod_data_source_block           ag21a
_cod_depositor_comments
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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 
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_cod_database_code               1555327
_shelx_res_checksum              58929
_shelx_hkl_checksum              57430