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_4115084
_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            'C26 H44 Cl N5 O5 S Zn'
_chemical_formula_weight         639.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.7095(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4150(2)
_cell_length_b                   14.4189(3)
_cell_length_c                   21.0052(4)
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     3064.54(10)
_computing_cell_refinement       DENZO-SMN
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12158
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.9067
_exptl_absorpt_correction_T_min  0.7882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0102(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0491P)^2^+2.2159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                5562
_reflns_number_total             6971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0271274_s1_2.cif
_cod_data_source_block           usu059
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4115084