Neutral copper-phosphido-borane complexes: Synthesis, characterization, and catalytic activity in Csp-P bond formation
Ibrahim Abdellah; Elise Bernoud; Jean-Francois Lohier; Carole Alayrac; Loic Toupet; Christine Lepetit; Annie-Claude Gaumont; Chem.Commun. 48 (2012) 4088–; doi:10.1039/c2cc30723e

data_7107561
_publ_section_title
;
 Neutral copper-phosphido-borane complexes: Synthesis, characterization,
 and catalytic activity in Csp-P bond formation
;
_journal_name_full               Chem.Commun.
_journal_page_first              4088
_journal_paper_doi               10.1039/c2cc30723e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C36 H32 B Cu N2 P2'
_chemical_formula_sum            'C36 H32 B Cu N2 P2'
_chemical_formula_weight         628.93
_chemical_name_systematic
;
Ph2PHCuPPh2BH3phen
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                98.116(3)
_cell_angle_beta                 99.785(3)
_cell_angle_gamma                112.221(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7656(14)
_cell_length_b                   11.5098(17)
_cell_length_c                   16.082(3)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      2.63
_cell_volume                     1606.7(5)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30590
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         8546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0554P)^2^+0.2706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                6931
_reflns_number_total             8546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30723e.txt
_cod_data_source_block           4a
_cod_original_cell_volume        1606.7(4)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7107561