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_7032338
_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         'C78 H132 Br6 Cu6 Fe3 P6'
_chemical_formula_sum            'C78 H132 Br6 Cu6 Fe3 P6'
_chemical_formula_weight         2283.90
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                68.193(3)
_cell_angle_beta                 69.974(2)
_cell_angle_gamma                82.735(2)
_cell_formula_units_Z            2
_cell_length_a                   15.0968(8)
_cell_length_b                   17.6712(10)
_cell_length_c                   19.1629(11)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.42
_cell_volume                     4459.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62251
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         1.702
_exptl_absorpt_coefficient_mu    4.709
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2012/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.072
_refine_diff_density_max         1.662
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         20289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+2.5159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13723
_reflns_number_total             20289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7031713
_cod_data_source_file            c4dt01411a2.cif
_cod_data_source_block           r1914_sq
_cod_database_code               7032338
_shelx_estimated_absorpt_t_min   0.371
_shelx_estimated_absorpt_t_max   0.728
_shelxl_version_number           2013-4
_shelx_res_checksum              70577
_shelx_hkl_checksum              17132
_shelx_fab_checksum              96395