Strong Coordination of Tetraphenylborate Anion to Copper(I) Bipyridine and Phenanthroline-Based Complexes and Its Effect on Catalytic Activity in the Cyclopropanation of Styrene
Carolynne Ricardo; Lauren M. Matosziuk; Jeffrey D. Evanseck; Tomislav Pintauer; Inorganic Chemistry 48 (2009) 16–18; doi:10.1021/ic801783r

data_4301139
_publ_section_title
;
Strong Coordination of Tetraphenylborate Anion to Copper(I) Bipyridine and
Phenanthroline-Based Complexes and Its Effect on Catalytic Activity in the
Cyclopropanation of Styrene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              16
_journal_page_last               18
_journal_paper_doi               10.1021/ic801783r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C36 H28 B Cu N2'
_chemical_formula_sum            'C36 H28 B Cu N2'
_chemical_formula_weight         562.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7342(7)
_cell_length_b                   32.7707(18)
_cell_length_c                   9.4081(5)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.996
_cell_measurement_theta_min      4.704
_cell_volume                     2674.0(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Shedrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35474
_diffrn_reflns_theta_full        32.97
_diffrn_reflns_theta_max         32.97
_diffrn_reflns_theta_min         1.24
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         9501
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.8765
_exptl_absorpt_correction_T_min  0.7283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         9501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                6839
_reflns_number_total             9501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801783r_si_002_2.cif
_cod_data_source_block           '[Cu(phen)][BPh4]'
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301139