cis-1,2-bis(diphenylphosphino)ethylene copper(I) catalyzed C-H activation and carboxylation of terminal alkynes
Trivedi, Manoj; Smreker, Jacob Robert; Singh, Gurmeet; Kumar, Abhinav; Rath, Nigam P.; New J. Chem. 41 (2017) 14145–14151; doi:10.1039/C7NJ03038J

data_7056654
_publ_section_title
;
 cis-1,2-bis(diphenylphosphino)ethylene copper(I) catalyzed C-H activation
 and carboxylation of terminal alkynes
;
_journal_issue                   23
_journal_name_full               'New J. Chem.'
_journal_page_first              14145
_journal_page_last               14151
_journal_paper_doi               10.1039/C7NJ03038J
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C54 H44 Cu2 N2 P4 S2'
_chemical_formula_sum            'C54 H44 Cu2 N2 P4 S2'
_chemical_formula_weight         1035.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-10 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.718(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.3225(15)
_cell_length_b                   9.7812(5)
_cell_length_c                   18.6050(9)
_cell_measurement_reflns_used    8990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.22
_cell_volume                     4820.8(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (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 0.994
_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  0.0719
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            70850
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.441
_diffrn_reflns_theta_min         1.537
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.8024
_exptl_absorpt_correction_T_min  0.7252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         11709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+3.8396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7913
_reflns_number_total             11709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03038j2.cif
_cod_data_source_block           r2717
_cod_database_code               7056654
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.922
_shelx_res_checksum              35539