High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes.
Mroué, Kamal H; Power, William P.; The journal of physical chemistry. A 114 (2010) 324–335; doi:10.1021/jp908325n

data_1516286
_publ_section_title
;
 High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid
 complexes.
;
_journal_issue                   1
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              324
_journal_page_last               335
_journal_paper_doi               10.1021/jp908325n
_journal_volume                  114
_journal_year                    2010
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C6 H22 N2 Na2 O10 S2 Zn'
_chemical_formula_weight         457.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 92.5610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1893(2)
_cell_length_b                   23.2065(8)
_cell_length_c                   15.0008(5)
_cell_measurement_temperature    200(2)
_cell_volume                     1804.67(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11986
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.685
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.4817
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5220
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.375
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0144P)^2^+0.7010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                4934
_reflns_number_total             5220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Sodiumcysteinatezincate_hexahydrate.cif
_cod_data_source_block           sheldrik
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1516286