Organometallic Complexes of Bulky, Optically Active, C3-Symmetric Tris(4S-isopropyl-5,5-dimethyl-2-oxazolinyl)phenylborate (ToP*)
Xu, Songchen; Magoon, Yitzhak; Reinig, Regina R.; Schmidt, Bradley M.; Ellern, Arkady; Sadow, Aaron D.; Organometallics 34 (2015) 3508–; doi:10.1021/acs.organomet.5b00225

data_4087527
_publ_section_title
;
 Organometallic Complexes of Bulky, Optically Active, C3-Symmetric
 Tris(4S-isopropyl-5,5-dimethyl-2-oxazolinyl)phenylborate (ToP*)
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3508
_journal_paper_doi               10.1021/acs.organomet.5b00225
_journal_volume                  34
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C30 H48 B N3 O3 Zn'
_chemical_formula_weight         574.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.818(3)
_cell_length_b                   12.818
_cell_length_c                   20.039(4)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      2.25
_cell_volume                     3292.4(10)
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32000
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.984
_diffrn_reflns_theta_min         1.886
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
; 
 Flack x determined using 2530 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         8158
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                6700
_reflns_number_total             8158
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00225_si_002.cif
_cod_data_source_block           TopstarZnH_8
_cod_original_cell_volume        3292.6(9)
_cod_database_code               4087527
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.841
_shelxl_version_number           2014/6
_shelx_res_checksum              96837
_shelx_hkl_checksum              20688