Mononuclear Nitrogen/Sulfur-Ligated Zinc Methoxide and Hydroxide Complexes: Investigating Ligand Effects on the Hydrolytic Stability of Zinc Alkoxide Species
Dewain K. Garner; Sarah B. Fitch; Lenore H. McAlexander; Lisa M. Bezold; Atta M. Arif; Lisa M. Berreau; Journal of the American Chemical Society 124 (2002) 9970–9971; doi:10.1021/ja0271274

data_4115083
_publ_section_title
;
 Mononuclear Nitrogen/Sulfur-Ligated Zinc Methoxide and Hydroxide
 Complexes: Investigating Ligand Effects on the Hydrolytic Stability of
 Zinc Alkoxide Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9970
_journal_page_last               9971
_journal_paper_doi               10.1021/ja0271274
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C27.5 H48 Cl N5 O5.5 S Zn'
_chemical_formula_weight         669.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.7437(8)
_cell_angle_beta                 67.8568(10)
_cell_angle_gamma                78.8226(6)
_cell_formula_units_Z            4
_cell_length_a                   14.6173(2)
_cell_length_b                   14.6257(3)
_cell_length_c                   17.0537(2)
_cell_measurement_reflns_used    10675
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     3303.47(9)
_computing_cell_refinement       DENZO-MSN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23331
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.8356
_exptl_absorpt_correction_T_min  0.7675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       prism
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         14654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0275P)^2^+1.8944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                11538
_reflns_number_total             14654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0271274_s1_1.cif
_cod_data_source_block           usu041
_cod_original_formula_sum        'C27.50 H48 Cl N5 O5.50 S Zn'
_cod_database_code               4115083