 
data_sl97 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Cl Na' 
_chemical_formula_weight          58.44 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Na'  'Na'   0.0362   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'z, x, y' 
 'y, z, x' 
 'x, z, y' 
 'y, x, z' 
 'z, y, x' 
 'x, -y, -z' 
 'z, -x, -y' 
 'y, -z, -x' 
 'x, -z, -y' 
 'y, -x, -z' 
 'z, -y, -x' 
 '-x, y, -z' 
 '-z, x, -y' 
 '-y, z, -x' 
 '-x, z, -y' 
 '-y, x, -z' 
 '-z, y, -x' 
 '-x, -y, z' 
 '-z, -x, y' 
 '-y, -z, x' 
 '-x, -z, y' 
 '-y, -x, z' 
 '-z, -y, x' 
 'x, y+1/2, z+1/2' 
 'z, x+1/2, y+1/2' 
 'y, z+1/2, x+1/2' 
 'x, z+1/2, y+1/2' 
 'y, x+1/2, z+1/2' 
 'z, y+1/2, x+1/2' 
 'x, -y+1/2, -z+1/2' 
 'z, -x+1/2, -y+1/2' 
 'y, -z+1/2, -x+1/2' 
 'x, -z+1/2, -y+1/2' 
 'y, -x+1/2, -z+1/2' 
 'z, -y+1/2, -x+1/2' 
 '-x, y+1/2, -z+1/2' 
 '-z, x+1/2, -y+1/2' 
 '-y, z+1/2, -x+1/2' 
 '-x, z+1/2, -y+1/2' 
 '-y, x+1/2, -z+1/2' 
 '-z, y+1/2, -x+1/2' 
 '-x, -y+1/2, z+1/2' 
 '-z, -x+1/2, y+1/2' 
 '-y, -z+1/2, x+1/2' 
 '-x, -z+1/2, y+1/2' 
 '-y, -x+1/2, z+1/2' 
 '-z, -y+1/2, x+1/2' 
 'x+1/2, y, z+1/2' 
 'z+1/2, x, y+1/2' 
 'y+1/2, z, x+1/2' 
 'x+1/2, z, y+1/2' 
 'y+1/2, x, z+1/2' 
 'z+1/2, y, x+1/2' 
 'x+1/2, -y, -z+1/2' 
 'z+1/2, -x, -y+1/2' 
 'y+1/2, -z, -x+1/2' 
 'x+1/2, -z, -y+1/2' 
 'y+1/2, -x, -z+1/2' 
 'z+1/2, -y, -x+1/2' 
 '-x+1/2, y, -z+1/2' 
 '-z+1/2, x, -y+1/2' 
 '-y+1/2, z, -x+1/2' 
 '-x+1/2, z, -y+1/2' 
 '-y+1/2, x, -z+1/2' 
 '-z+1/2, y, -x+1/2' 
 '-x+1/2, -y, z+1/2' 
 '-z+1/2, -x, y+1/2' 
 '-y+1/2, -z, x+1/2' 
 '-x+1/2, -z, y+1/2' 
 '-y+1/2, -x, z+1/2' 
 '-z+1/2, -y, x+1/2' 
 'x+1/2, y+1/2, z' 
 'z+1/2, x+1/2, y' 
 'y+1/2, z+1/2, x' 
 'x+1/2, z+1/2, y' 
 'y+1/2, x+1/2, z' 
 'z+1/2, y+1/2, x' 
 'x+1/2, -y+1/2, -z' 
 'z+1/2, -x+1/2, -y' 
 'y+1/2, -z+1/2, -x' 
 'x+1/2, -z+1/2, -y' 
 'y+1/2, -x+1/2, -z' 
 'z+1/2, -y+1/2, -x' 
 '-x+1/2, y+1/2, -z' 
 '-z+1/2, x+1/2, -y' 
 '-y+1/2, z+1/2, -x' 
 '-x+1/2, z+1/2, -y' 
 '-y+1/2, x+1/2, -z' 
 '-z+1/2, y+1/2, -x' 
 '-x+1/2, -y+1/2, z' 
 '-z+1/2, -x+1/2, y' 
 '-y+1/2, -z+1/2, x' 
 '-x+1/2, -z+1/2, y' 
 '-y+1/2, -x+1/2, z' 
 '-z+1/2, -y+1/2, x' 
 '-x, -y, -z' 
 '-z, -x, -y' 
 '-y, -z, -x' 
 '-x, -z, -y' 
 '-y, -x, -z' 
 '-z, -y, -x' 
 '-x, y, z' 
 '-z, x, y' 
 '-y, z, x' 
 '-x, z, y' 
 '-y, x, z' 
 '-z, y, x' 
 'x, -y, z' 
 'z, -x, y' 
 'y, -z, x' 
 'x, -z, y' 
 'y, -x, z' 
 'z, -y, x' 
 'x, y, -z' 
 'z, x, -y' 
 'y, z, -x' 
 'x, z, -y' 
 'y, x, -z' 
 'z, y, -x' 
 '-x, -y+1/2, -z+1/2' 
 '-z, -x+1/2, -y+1/2' 
 '-y, -z+1/2, -x+1/2' 
 '-x, -z+1/2, -y+1/2' 
 '-y, -x+1/2, -z+1/2' 
 '-z, -y+1/2, -x+1/2' 
 '-x, y+1/2, z+1/2' 
 '-z, x+1/2, y+1/2' 
 '-y, z+1/2, x+1/2' 
 '-x, z+1/2, y+1/2' 
 '-y, x+1/2, z+1/2' 
 '-z, y+1/2, x+1/2' 
 'x, -y+1/2, z+1/2' 
 'z, -x+1/2, y+1/2' 
 'y, -z+1/2, x+1/2' 
 'x, -z+1/2, y+1/2' 
 'y, -x+1/2, z+1/2' 
 'z, -y+1/2, x+1/2' 
 'x, y+1/2, -z+1/2' 
 'z, x+1/2, -y+1/2' 
 'y, z+1/2, -x+1/2' 
 'x, z+1/2, -y+1/2' 
 'y, x+1/2, -z+1/2' 
 'z, y+1/2, -x+1/2' 
 '-x+1/2, -y, -z+1/2' 
 '-z+1/2, -x, -y+1/2' 
 '-y+1/2, -z, -x+1/2' 
 '-x+1/2, -z, -y+1/2' 
 '-y+1/2, -x, -z+1/2' 
 '-z+1/2, -y, -x+1/2' 
 '-x+1/2, y, z+1/2' 
 '-z+1/2, x, y+1/2' 
 '-y+1/2, z, x+1/2' 
 '-x+1/2, z, y+1/2' 
 '-y+1/2, x, z+1/2' 
 '-z+1/2, y, x+1/2' 
 'x+1/2, -y, z+1/2' 
 'z+1/2, -x, y+1/2' 
 'y+1/2, -z, x+1/2' 
 'x+1/2, -z, y+1/2' 
 'y+1/2, -x, z+1/2' 
 'z+1/2, -y, x+1/2' 
 'x+1/2, y, -z+1/2' 
 'z+1/2, x, -y+1/2' 
 'y+1/2, z, -x+1/2' 
 'x+1/2, z, -y+1/2' 
 'y+1/2, x, -z+1/2' 
 'z+1/2, y, -x+1/2' 
 '-x+1/2, -y+1/2, -z' 
 '-z+1/2, -x+1/2, -y' 
 '-y+1/2, -z+1/2, -x' 
 '-x+1/2, -z+1/2, -y' 
 '-y+1/2, -x+1/2, -z' 
 '-z+1/2, -y+1/2, -x' 
 '-x+1/2, y+1/2, z' 
 '-z+1/2, x+1/2, y' 
 '-y+1/2, z+1/2, x' 
 '-x+1/2, z+1/2, y' 
 '-y+1/2, x+1/2, z' 
 '-z+1/2, y+1/2, x' 
 'x+1/2, -y+1/2, z' 
 'z+1/2, -x+1/2, y' 
 'y+1/2, -z+1/2, x' 
 'x+1/2, -z+1/2, y' 
 'y+1/2, -x+1/2, z' 
 'z+1/2, -y+1/2, x' 
 'x+1/2, y+1/2, -z' 
 'z+1/2, x+1/2, -y' 
 'y+1/2, z+1/2, -x' 
 'x+1/2, z+1/2, -y' 
 'y+1/2, x+1/2, -z' 
 'z+1/2, y+1/2, -x' 
 
_cell_length_a                    5.6337(14) 
_cell_length_b                    5.6337(14) 
_cell_length_c                    5.6337(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      178.81(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.171 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              112 
_exptl_absorpt_coefficient_mu     1.776 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             1055 
_diffrn_reflns_av_R_equivalents   0.0222 
_diffrn_reflns_av_sigmaI/netI     0.0055 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -8 
_diffrn_reflns_limit_l_max        8 
_diffrn_reflns_theta_min          6.27 
_diffrn_reflns_theta_max          32.36 
_reflns_number_total              30 
_reflns_number_gt                 30 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0136P)²+0.0026P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.032(14) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          30 
_refine_ls_number_parameters      4 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0070 
_refine_ls_R_factor_gt            0.0070 
_refine_ls_wR_factor_ref          0.0242 
_refine_ls_wR_factor_gt           0.0242 
_refine_ls_goodness_of_fit_ref    1.548 
_refine_ls_restrained_S_all       1.548 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Na1 Na 0.0000 0.0000 0.5000 0.0217(3) Uiso 1 48 d S . . 
Cl2 Cl 0.0000 0.0000 0.0000 0.0183(3) Uiso 1 48 d S . . 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Na1 Cl2 2.8168(7) 49 ? 
Na1 Cl2 2.8168(7) . ? 
Na1 Cl2 2.8168(7) 49_455 ? 
Na1 Cl2 2.8168(7) 25 ? 
Na1 Cl2 2.8168(7) 25_545 ? 
Na1 Cl2 2.8168(7) 1_556 ? 
Na1 Na1 3.9836(10) 25_544 ? 
Na1 Na1 3.9836(10) 25 ? 
Na1 Na1 3.9836(10) 49_454 ? 
Na1 Na1 3.9836(10) 49 ? 
Na1 Na1 3.9836(10) 73_445 ? 
Na1 Na1 3.9836(10) 73 ? 
Cl2 Na1 2.8168(7) 49_554 ? 
Cl2 Na1 2.8168(7) 1_554 ? 
Cl2 Na1 2.8168(7) 25_544 ? 
Cl2 Na1 2.8168(7) 25_554 ? 
Cl2 Na1 2.8168(7) 49_454 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
Cl2 Na1 Cl2 90.0 49 . ? 
Cl2 Na1 Cl2 180.0 49 49_455 ? 
Cl2 Na1 Cl2 90.0 . 49_455 ? 
Cl2 Na1 Cl2 90.0 49 25 ? 
Cl2 Na1 Cl2 90.0 . 25 ? 
Cl2 Na1 Cl2 90.0 49_455 25 ? 
Cl2 Na1 Cl2 90.0 49 25_545 ? 
Cl2 Na1 Cl2 90.0 . 25_545 ? 
Cl2 Na1 Cl2 90.0 49_455 25_545 ? 
Cl2 Na1 Cl2 180.0 25 25_545 ? 
Cl2 Na1 Cl2 90.0 49 1_556 ? 
Cl2 Na1 Cl2 180.0 . 1_556 ? 
Cl2 Na1 Cl2 90.0 49_455 1_556 ? 
Cl2 Na1 Cl2 90.0 25 1_556 ? 
Cl2 Na1 Cl2 90.0 25_545 1_556 ? 
Cl2 Na1 Na1 90.0 49 25_544 ? 
Cl2 Na1 Na1 45.0 . 25_544 ? 
Cl2 Na1 Na1 90.0 49_455 25_544 ? 
Cl2 Na1 Na1 135.0 25 25_544 ? 
Cl2 Na1 Na1 45.0 25_545 25_544 ? 
Cl2 Na1 Na1 135.0 1_556 25_544 ? 
Cl2 Na1 Na1 90.0 49 25 ? 
Cl2 Na1 Na1 135.0 . 25 ? 
Cl2 Na1 Na1 90.0 49_455 25 ? 
Cl2 Na1 Na1 45.0 25 25 ? 
Cl2 Na1 Na1 135.0 25_545 25 ? 
Cl2 Na1 Na1 45.0 1_556 25 ? 
Na1 Na1 Na1 180.0 25_544 25 ? 
Cl2 Na1 Na1 135.0 49 49_454 ? 
Cl2 Na1 Na1 45.0 . 49_454 ? 
Cl2 Na1 Na1 45.0 49_455 49_454 ? 
Cl2 Na1 Na1 90.0 25 49_454 ? 
Cl2 Na1 Na1 90.0 25_545 49_454 ? 
Cl2 Na1 Na1 135.0 1_556 49_454 ? 
Na1 Na1 Na1 60.0 25_544 49_454 ? 
Na1 Na1 Na1 120.0 25 49_454 ? 
Cl2 Na1 Na1 45.0 49 49 ? 
Cl2 Na1 Na1 135.0 . 49 ? 
Cl2 Na1 Na1 135.0 49_455 49 ? 
Cl2 Na1 Na1 90.0 25 49 ? 
Cl2 Na1 Na1 90.0 25_545 49 ? 
Cl2 Na1 Na1 45.0 1_556 49 ? 
Na1 Na1 Na1 120.0 25_544 49 ? 
Na1 Na1 Na1 60.0 25 49 ? 
Na1 Na1 Na1 180.0 49_454 49 ? 
Cl2 Na1 Na1 135.0 49 73_445 ? 
Cl2 Na1 Na1 90.0 . 73_445 ? 
Cl2 Na1 Na1 45.0 49_455 73_445 ? 
Cl2 Na1 Na1 135.0 25 73_445 ? 
Cl2 Na1 Na1 45.0 25_545 73_445 ? 
Cl2 Na1 Na1 90.0 1_556 73_445 ? 
Na1 Na1 Na1 60.0 25_544 73_445 ? 
Na1 Na1 Na1 120.0 25 73_445 ? 
Na1 Na1 Na1 60.0 49_454 73_445 ? 
Na1 Na1 Na1 120.0 49 73_445 ? 
Cl2 Na1 Na1 45.0 49 73 ? 
Cl2 Na1 Na1 90.0 . 73 ? 
Cl2 Na1 Na1 135.0 49_455 73 ? 
Cl2 Na1 Na1 45.0 25 73 ? 
Cl2 Na1 Na1 135.0 25_545 73 ? 
Cl2 Na1 Na1 90.0 1_556 73 ? 
Na1 Na1 Na1 120.0 25_544 73 ? 
Na1 Na1 Na1 60.0 25 73 ? 
Na1 Na1 Na1 120.0 49_454 73 ? 
Na1 Na1 Na1 60.0 49 73 ? 
Na1 Na1 Na1 180.0 73_445 73 ? 
Na1 Cl2 Na1 90.0 49_554 . ? 
Na1 Cl2 Na1 90.0 49_554 1_554 ? 
Na1 Cl2 Na1 180.0 . 1_554 ? 
Na1 Cl2 Na1 90.0 49_554 25_544 ? 
Na1 Cl2 Na1 90.0 . 25_544 ? 
Na1 Cl2 Na1 90.0 1_554 25_544 ? 
Na1 Cl2 Na1 90.0 49_554 25_554 ? 
Na1 Cl2 Na1 90.0 . 25_554 ? 
Na1 Cl2 Na1 90.0 1_554 25_554 ? 
Na1 Cl2 Na1 180.0 25_544 25_554 ? 
Na1 Cl2 Na1 180.0 49_554 49_454 ? 
Na1 Cl2 Na1 90.0 . 49_454 ? 
Na1 Cl2 Na1 90.0 1_554 49_454 ? 
Na1 Cl2 Na1 90.0 25_544 49_454 ? 
Na1 Cl2 Na1 90.0 25_554 49_454 ? 
 
_diffrn_measured_fraction_theta_max    0.968 
_diffrn_reflns_theta_full              32.36 
_diffrn_measured_fraction_theta_full   0.968 
_refine_diff_density_max    0.076 
_refine_diff_density_min   -0.089 
_refine_diff_density_rms    0.023 
