Synthesis, characterization, and unique catalytic activities of a fluorinated nickel enolate.
Doi, Ryohei; Kikushima, Kotaro; Ohashi, Masato; Ogoshi, Sensuke; Journal of the American Chemical Society 137 (2015) 3276–3282; doi:10.1021/ja511730k

data_4123481
_publ_section_title
;
 Synthesis, characterization, and unique catalytic activities of a
 fluorinated nickel enolate.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3276
_journal_page_last               3282
_journal_paper_doi               10.1021/ja511730k
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C21 H15 F3 O2'
_chemical_formula_sum            'C21 H15 F3 O2'
_chemical_formula_weight         356.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.523(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.0039(7)
_cell_length_b                   5.7737(2)
_cell_length_c                   15.3278(7)
_cell_measurement_reflns_used    18619
_cell_measurement_temperature    123
_cell_measurement_theta_max      71.55
_cell_measurement_theta_min      3.00
_cell_volume                     1697.20(12)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27690
_diffrn_reflns_theta_full        71.76
_diffrn_reflns_theta_max         71.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.290
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0762P)^2^+1.1501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1755
_reflns_number_gt                2550
_reflns_number_total             3265
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja511730k_si_001.cif
_cod_data_source_block           doi29b
_cod_depositor_comments
'Adding full bibliography for 4123479--4123482.cif.'
_cod_original_cell_volume        1697.22(12)
_cod_database_code               4123481