1,1'-Bis(di-tert-butylphosphino)ferrocene copper(i) complex catalyzed C-H activation and carboxylation of terminal alkynes.
Trivedi, Manoj; Singh, Gurmeet; Kumar, Abhinav; Rath, Nigam P.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 20874–20882; doi:10.1039/c5dt03794h

data_7037047
_publ_section_title
;
 1,1'-Bis(di-tert-butylphosphino)ferrocene copper(i) complex catalyzed C-H
 activation and carboxylation of terminal alkynes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20874
_journal_page_last               20882
_journal_paper_doi               10.1039/c5dt03794h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H44 Cu Fe I P2'
_chemical_formula_sum            'C26 H44 Cu Fe I P2'
_chemical_formula_weight         664.84
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-05-20 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6781(8)
_cell_length_b                   8.5263(4)
_cell_length_c                   19.8071(9)
_cell_measurement_reflns_used    9324
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.84
_cell_measurement_theta_min      2.60
_cell_volume                     2816.6(2)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            93876
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.515
_diffrn_reflns_theta_min         2.056
_exptl_absorpt_coefficient_mu    2.492
_exptl_absorpt_correction_T_max  0.6976
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2014/2'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
; 
 Flack x determined using 6104 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         17433
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0171P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0483
_reflns_Friedel_coverage         0.895
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     0.932
_reflns_number_gt                14572
_reflns_number_total             17433
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03794h2.cif
_cod_data_source_block           r11714
_cod_depositor_comments
'Adding full bibliography for 7037047--7037048.cif.'
_cod_database_code               7037047
_shelx_estimated_absorpt_t_min   0.520
_shelx_estimated_absorpt_t_max   0.615
_shelxl_version_number           2014-3
_shelx_res_checksum              56225