Synthesis and Characterization of NHC-Stabilized Zinc Aryloxide and Zinc Hydroxyaryloxide†
Anantharaman, Ganapathi; Elango, Kandasamy; Organometallics 26 (2007) 1089–; doi:10.1021/om060867r

data_4072598
_publ_section_title
;
 Synthesis and Characterization of NHC-Stabilized Zinc Aryloxide and Zinc
 Hydroxyaryloxide&#x2020;
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1089
_journal_paper_doi               10.1021/om060867r
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C45 H58 N2 O2 Zn'
_chemical_formula_weight         724.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.015(5)
_cell_length_b                   9.998(2)
_cell_length_c                   18.294(4)
_cell_measurement_temperature    '100 K(2)'
_cell_volume                     3976.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13023
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0000P)^2^+25.8316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                3782
_reflns_number_total             4943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060867rsi20060922_074227.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        3976.5(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4072598