Iron catalysed Negishi cross-coupling using simple ethyl-monophosphines.
Brown, Caleb A.; Nile, Terence A.; Mahon, Mary F.; Webster, Ruth L.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 12189–12195; doi:10.1039/c5dt00112a

data_7034157
_publ_section_title
;
 Iron catalysed Negishi cross-coupling using simple ethyl-monophosphines.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12189
_journal_page_last               12195
_journal_paper_doi               10.1039/c5dt00112a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C40 H38 Cl2 Fe P2'
_chemical_formula_weight         707.39
_chemical_name_systematic
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 ? 
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_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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'Mon Oct 27 12:55:28 2014'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_audit_update_record
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2014-11-25 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
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_cell_angle_alpha                89.049(4)
_cell_angle_beta                 84.880(4)
_cell_angle_gamma                68.014(4)
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_cell_length_a                   9.4059(4)
_cell_length_b                   10.4593(5)
_cell_length_c                   19.1213(8)
_cell_measurement_reflns_used    5630
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1800
_cell_measurement_theta_min      3.6950
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
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_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_number            15560
_diffrn_reflns_theta_full        27.48
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_diffrn_reflns_theta_min         3.31
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.708
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.3550
_exptl_crystal_size_mid          0.2201
_exptl_crystal_size_min          0.1414
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     406
_refine_ls_number_reflns         7961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.4393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                6167
_reflns_number_total             7961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00112a1.cif
_cod_data_source_block           e14rlw1
_cod_depositor_comments          'Adding full bibliography for 7034157.cif.'
_cod_original_cell_volume        1737.08(13)
_cod_database_code               7034157