Synthesis, Characterization, and Reactivity of Palladium Fluoroenolate Complexes.
Arlow, Sophie I.; Hartwig, John F.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b09949

data_4126680
_publ_section_title
;
 Synthesis, Characterization, and Reactivity of Palladium Fluoroenolate
 Complexes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09949
_journal_year                    2017
_chemical_formula_sum            'C39 H35 Br Cl2 F2 Fe O2 P2 Pd'
_chemical_formula_weight         948.67
_chemical_name_common            SIA-92
_chemical_name_systematic        hartwig131
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.29
_cell_volume                     3633.6(4)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_refln_scan_rate          10
_diffrn_refln_scan_width         1.0
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_min         1.264
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.040
_refine_diff_density_max         5.024
_refine_diff_density_min         -2.379
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         6667
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0659
_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^)+(0.0753P)^2^+51.8060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6257
_reflns_number_total             6667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b09949_si_001.cif
_cod_data_source_block           hartwig131
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_database_code               4126680
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.915
_shelx_res_checksum              91782
_shelx_hkl_checksum              85155