Catalyst design based on agostic interactions: synthesis, characterization, and catalytic activity of bis(pyrazolyl)borate copper complexes.
Cao, Hou-Ji; Zhao, Qianyi; Zhang, Qian-Fan; Li, Jiaxuan; Hamilton, Ewan J. M.; Zhang, Jie; Wang, Lai-Sheng; Chen, Xuenian; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10194–10199; doi:10.1039/c6dt01272h

data_7039143
_publ_section_title
;
 Catalyst design based on agostic interactions: synthesis,
 characterization, and catalytic activity of bis(pyrazolyl)borate copper
 complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10194
_journal_page_last               10199
_journal_paper_doi               10.1039/c6dt01272h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C34 H39 B Cu N4 P'
_chemical_formula_weight         609.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-16 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.666(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1051(9)
_cell_length_b                   22.010(2)
_cell_length_c                   15.8051(17)
_cell_measurement_reflns_used    4278
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.8504
_cell_measurement_theta_min      2.4394
_cell_volume                     3139.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1584
_diffrn_reflns_av_sigmaI/netI    0.1148
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51146
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.8356
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7535
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0412P)^2^+1.1135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                4789
_reflns_number_total             7535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01272h2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7039142--7039144.cif.'
_cod_original_cell_volume        3139.1(6)
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               7039143