Mixed Alkyl Hydrido Complexes of Zinc: Synthesis, Structure, and Reactivity
Rit, Arnab; Spaniol, Thomas P.; Maron, Laurent; Okuda, Jun; Organometallics 33 (2014) 2039–; doi:10.1021/om500190c

data_4083023
_publ_section_title
;
 Mixed Alkyl Hydrido Complexes of Zinc: Synthesis, Structure, and
 Reactivity
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2039
_journal_paper_doi               10.1021/om500190c
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C46 H60 N4 Zn2'
_chemical_formula_sum            'C46 H60 N4 Zn2'
_chemical_formula_weight         799.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.9574(15)
_cell_length_b                   24.9574(15)
_cell_length_c                   13.8473(9)
_cell_measurement_reflns_used    5722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      2.20
_cell_volume                     8625.1(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            103158
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_correction_T_min  0.7395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+6.5752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                6764
_reflns_number_total             8876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500190c_si_002.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 4083022--4083025.cif.'
_cod_original_sg_symbol_Hall     '-P 4BC'
_cod_original_sg_symbol_H-M      'P 42/N'
_cod_database_code               4083023