Oxygen insertion reactions of mixed N-heterocyclic carbene-oxazolinylborato zinc alkyl complexes.
Xu, Songchen; Everett, William C.; Ellern, Arkady; Windus, Theresa L.; Sadow, Aaron D.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14368–14376; doi:10.1039/c4dt01011f

data_7031400
_publ_section_title
;
 Oxygen insertion reactions of mixed N-heterocyclic
 carbene-oxazolinylborato zinc alkyl complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14368
_journal_page_last               14376
_journal_paper_doi               10.1039/c4dt01011f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C29 H37 B N4 O2 Zn'
_chemical_formula_weight         549.81
_chemical_name_common            Sad219
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.3-0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   29.1593(15)
_cell_length_b                   29.1593(15)
_cell_length_c                   19.403(3)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      28.2437
_cell_measurement_theta_min      2.2486
_cell_volume                     14287(2)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53056
_diffrn_reflns_theta_full        29.69
_diffrn_reflns_theta_max         29.69
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5220
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
SQUEEZE routine indicates existence of seven toluene, eight pentane solvent or
some combination of both (18 electrons per titled molecule). This give a 
comparatibly low concentration of solvent solvent per titled cluster. 
Non-squeezed intensity data were used for final outputs and solvent was
 not included to the final calculations as it was not possible to deretmine
 which solvenmts and in what ratio are in voids. 
;
_refine_diff_density_max         1.882
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         8974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1041P)^2^+20.7034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                7208
_reflns_number_total             8974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01011f2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7031399--7031402.cif.'
_cod_original_cell_volume        14287.(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7031400