Bora-amidinate as a cooperative ligand in group 2 metal catalysis
Freitag, Benjamin; Fischer, Christian A.; Penafiel, Johanne; Ballmann, Gerd; Elsen, Holger; Färber, Christian; Piesik, Dirk F.; Harder, Sjoerd; Dalton Trans.  (2017) –; doi:10.1039/C7DT02136D

data_7043832
_publ_section_title
;
 Bora-amidinate as a cooperative ligand in group 2 metal catalysis
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02136D
_journal_year                    2017
_chemical_formula_sum            'C40 H67 B Ca N2 O4'
_chemical_formula_weight         690.85
_chemical_name_common            (DIPP-NBN)Ca.(THF)4
_space_group_IT_number           1
_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
_audit_update_record
;
2017-05-22 deposited with the CCDC.
2017-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                81.148(6)
_cell_angle_beta                 66.376(6)
_cell_angle_gamma                74.572(6)
_cell_formula_units_Z            1
_cell_length_a                   10.1263(10)
_cell_length_b                   10.1718(9)
_cell_length_c                   11.2367(10)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.77
_cell_measurement_theta_min      2.34
_cell_volume                     1020.74(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'BRUKER D8 KAPPA II'
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17051
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS Area detector 
scxaling and absorption correction 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       0.061(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6562
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.1959
_reflns_number_gt                4976
_reflns_number_total             6562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02136d2.cif
_cod_data_source_block           hasj180
_cod_original_cell_volume        1020.74(16)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7043832