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_4083024
_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 H56 N4 O4 Zn2, C4 H10 O1'
_chemical_formula_sum            'C50 H66 N4 O5 Zn2'
_chemical_formula_weight         933.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 110.408(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.503(3)
_cell_length_b                   13.903(3)
_cell_length_c                   24.598(4)
_cell_measurement_reflns_used    4765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.63
_cell_measurement_theta_min      2.30
_cell_volume                     4969.0(17)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1036
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            57445
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.8388
_exptl_absorpt_correction_T_min  0.7787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Mulabs Platon'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10224
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0460P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                6300
_reflns_number_total             10224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500190c_si_002.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 4083022--4083025.cif.'
_cod_original_sg_symbol_Hall     '-P 2 ybc'
_cod_database_code               4083024