Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2007

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Konstatin Lyssenko'
'Mikhail Yu. Antipin'
'Yulia V. Nelyubina'

_publ_contact_author_name        'Konstatin Lyssenko'
_publ_contact_author_address     
;
X-ray Structural Center
A.N. Nesmeyanov Institute of Organoelement Compounds Russian Academy of
Sciences
Moscow
119991
RUSSIAN FEDERATION
;

_publ_contact_author_email       KOSTYA@XRLAB.INEOS.AC.RU

_publ_requested_journal          CrystEngComm

_publ_section_title              
;
Energy aspect of the chemical bonding peculiarities in
the crystal of sodium iodide dihydrate
;

data_2
_database_code_depnum_ccdc_archive 'CCDC 641243'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(H2 O), I, Na'
_chemical_formula_sum            'H4 I Na O2'
_chemical_formula_weight         185.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.95660(13)
_cell_length_b                   7.09890(15)
_cell_length_c                   7.11640(15)
_cell_angle_alpha                109.500(17)
_cell_angle_beta                 98.390(17)
_cell_angle_gamma                114.690(17)
_cell_volume                     243.00(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    516
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             168
_exptl_absorpt_coefficient_mu    6.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Bruker SMART APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28935
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         54.99
_reflns_number_total             6095
_reflns_number_gt                5924
_reflns_threshold_expression     I>2/s(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0258P)^2^+0.0823P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.221(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6095
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0166
_refine_ls_wR_factor_ref         0.0430
_refine_ls_wR_factor_gt          0.0425
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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
I1 I 0.134881(8) 0.876996(7) 0.223136(6) 0.01206(1) Uani 1 1 d . . .
Na1 Na 0.81825(8) 0.64198(7) 0.48136(6) 0.01393(5) Uani 1 1 d . . .
O1W O 0.38251(13) 0.51221(12) 0.28790(10) 0.01573(8) Uani 1 1 d . . .
O2W O 0.21524(12) 0.72040(11) 0.71123(10) 0.01537(7) Uani 1 1 d . . .
H2WB H 0.357(6) 0.829(5) 0.730(5) 0.032(7) Uiso 1 1 d . . .
H2WA H 0.211(9) 0.740(8) 0.827(7) 0.061(11) Uiso 1 1 d . . .
H1WB H 0.289(7) 0.396(6) 0.171(6) 0.046(9) Uiso 1 1 d . . .
H1WA H 0.351(5) 0.619(4) 0.284(4) 0.032(9) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.01361(2) 0.01137(2) 0.01104(2) 0.00509(1) 0.00492(1) 0.00573(1)
Na1 0.01285(12) 0.01463(12) 0.01553(12) 0.00748(10) 0.00538(9) 0.00703(10)
O1W 0.01462(18) 0.01683(19) 0.01555(18) 0.00753(16) 0.00344(14) 0.00789(15)
O2W 0.01336(17) 0.01546(18) 0.01389(16) 0.00477(14) 0.00513(13) 0.00545(14)

_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
I1 Na1 3.1854(4) 1_455 ?
I1 Na1 3.2247(4) 2_676 ?
Na1 O1W 2.3652(8) . ?
Na1 O2W 2.3819(8) 2_666 ?
Na1 O2W 2.3962(8) 1_655 ?
Na1 O1W 2.4503(8) 2_666 ?
Na1 I1 3.1854(4) 1_655 ?
Na1 I1 3.2247(4) 2_676 ?
Na1 Na1 3.5578(8) 2_766 ?
Na1 Na1 3.5741(8) 2_666 ?
O1W Na1 2.4503(8) 2_666 ?
O1W H1WB 0.84(4) . ?
O1W H1WA 0.87(2) . ?
O2W Na1 2.3819(8) 2_666 ?
O2W Na1 2.3962(8) 1_455 ?
O2W H2WB 0.83(3) . ?
O2W H2WA 0.80(4) . ?

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
Na1 I1 Na1 89.411(10) 1_455 2_676 ?
O1W Na1 O2W 92.58(3) . 2_666 ?
O1W Na1 O2W 167.64(3) . 1_655 ?
O2W Na1 O2W 83.75(3) 2_666 1_655 ?
O1W Na1 O1W 84.18(3) . 2_666 ?
O2W Na1 O1W 88.57(3) 2_666 2_666 ?
O2W Na1 O1W 83.94(2) 1_655 2_666 ?
O1W Na1 I1 101.35(2) . 1_655 ?
O2W Na1 I1 93.591(19) 2_666 1_655 ?
O2W Na1 I1 90.672(19) 1_655 1_655 ?
O1W Na1 I1 173.95(2) 2_666 1_655 ?
O1W Na1 I1 89.16(2) . 2_676 ?
O2W Na1 I1 175.07(2) 2_666 2_676 ?
O2W Na1 I1 93.59(2) 1_655 2_676 ?
O1W Na1 I1 87.02(2) 2_666 2_676 ?
I1 Na1 I1 90.589(10) 1_655 2_676 ?
O1W Na1 Na1 133.48(3) . 2_766 ?
O2W Na1 Na1 42.029(18) 2_666 2_766 ?
O2W Na1 Na1 41.721(18) 1_655 2_766 ?
O1W Na1 Na1 84.96(2) 2_666 2_766 ?
I1 Na1 Na1 92.856(15) 1_655 2_766 ?
I1 Na1 Na1 135.170(19) 2_676 2_766 ?
O1W Na1 Na1 43.003(19) . 2_666 ?
O2W Na1 Na1 90.73(2) 2_666 2_666 ?
O2W Na1 Na1 125.03(2) 1_655 2_666 ?
O1W Na1 Na1 41.174(17) 2_666 2_666 ?
I1 Na1 Na1 144.294(19) 1_655 2_666 ?
I1 Na1 Na1 87.396(14) 2_676 2_666 ?
Na1 Na1 Na1 113.27(2) 2_766 2_666 ?
Na1 O1W Na1 95.82(3) . 2_666 ?
Na1 O1W H1WB 126(3) . . ?
Na1 O1W H1WB 99(2) 2_666 . ?
Na1 O1W H1WA 115.2(17) . . ?
Na1 O1W H1WA 110.7(18) 2_666 . ?
H1WB O1W H1WA 107(3) . . ?
Na1 O2W Na1 96.25(3) 2_666 1_455 ?
Na1 O2W H2WB 111(2) 2_666 . ?
Na1 O2W H2WB 120(2) 1_455 . ?
Na1 O2W H2WA 112(3) 2_666 . ?
Na1 O2W H2WA 112(3) 1_455 . ?
H2WB O2W H2WA 105(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2W Na1 O1W Na1 88.30(3) 2_666 . . 2_666 ?
O2W Na1 O1W Na1 15.95(14) 1_655 . . 2_666 ?
I1 Na1 O1W Na1 -177.52(2) 1_655 . . 2_666 ?
I1 Na1 O1W Na1 -87.09(2) 2_676 . . 2_666 ?
Na1 Na1 O1W Na1 77.39(4) 2_766 . . 2_666 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2W H2WB I1 2_676 0.82(4) 2.76(4) 3.5651(8) 168(3) ?
O2W H2WA I1 1_556 0.79(5) 2.83(5) 3.6036(7) 165(5) ?
O1W H1WB I1 2_565 0.84(4) 2.87(4) 3.6421(7) 154(4) ?
O1W H1WA I1 1_555 0.86(3) 2.75(3) 3.5894(8) 167(3) ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        54.99
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         2.213
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.141

_publ_section_references         
;
Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465,
East Cheryl Parkway, Madison, WI 5317.

Sheldrick G.M. (1998). SHELXTL v. 5.10, Structure Determination Software
Suite, Bruker AXS, Madison, Wisconsin, USA.
;

_publ_section_exptl_refinement   
;
All hydrogen atoms were found in difference Fourier synthesis and refined
in isotropic approximation.
;



