Syntheses, characterization, and structural studies of copper(i) complexes containing 1,1'-bis(di-tert-butylphosphino)ferrocene (dtbpf) and their application in palladium-catalyzed Sonogashira coupling of aryl halides.
Trivedi, Manoj; Singh, Gurmeet; Kumar, Abhinav; Rath, Nigam P.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13620–13629; doi:10.1039/c4dt01411a

data_7031714
_publ_section_title
;
 Syntheses, characterization, and structural studies of copper(i)
 complexes containing 1,1'-bis(di-tert-butylphosphino)ferrocene (dtbpf)
 and their application in palladium-catalyzed Sonogashira coupling of aryl
 halides.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13620
_journal_page_last               13629
_journal_paper_doi               10.1039/c4dt01411a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C52 H88 Cu4 Fe2 I4 P4'
_chemical_formula_sum            'C52 H88 Cu4 Fe2 I4 P4'
_chemical_formula_weight         1710.56
_chemical_name_systematic
;
 ?
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_full 0.937
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.975
_refine_diff_density_min         -3.975
_refine_diff_density_rms         0.500
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.451
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8494
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.454
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.1492
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3531
_refine_ls_wR_factor_ref         0.3658
_reflns_number_gt                7211
_reflns_number_total             8494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01411a2.cif
_cod_data_source_block           Complex-2
_cod_depositor_comments
'Adding full bibliography for 7031712--7031714.cif.'
_cod_original_cell_volume        6188.0(12)
_cod_database_code               7031714