A new water···Na+ coordination motif in an unexpected diatrizoic acid disodium salt crystal form.
Fucke, Katharina; Peach, Michael J. G.; Howard, Judith A. K.; Steed, Jonathan W.; Chemical communications (Cambridge, England) 48 (2012) 9822–9824; doi:10.1039/c2cc32766j

data_7112541
_publ_section_title
;
 A new water&#x00B7;&#x00B7;&#x00B7;Na+ coordination motif in an
 unexpected diatrizoic acid disodium salt crystal form.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9822
_journal_page_last               9824
_journal_paper_doi               10.1039/c2cc32766j
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_moiety
'0.25(C22 H74 I6 N4 Na8 O38), 0.5(C11 H7 I3 N2 O4), H2 O, C2 H6 O'
_chemical_formula_sum            'C13 H30 I3 N2 Na2 O13.5'
_chemical_formula_weight         857.08
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_primary     direct
_audit_creation_date             2012-04-18
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2012.04.16 svn.r2289, GUI svn.r3563)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   30.2764(12)
_cell_length_b                   30.2764(12)
_cell_length_c                   12.3234(5)
_cell_measurement_reflns_used    7668
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.23
_cell_volume                     11296.4(8)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      120.15
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_diffrn_measured_fraction_theta_max 0.960199
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0625
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42965
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.0157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6560.7532
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.21
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_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.559(12)
_refine_ls_d_res_high            0.699363
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_refine_ls_number_reflns         16622
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.926993
_refine_ls_R_factor_all          0.047673
_refine_ls_R_factor_gt           0.035276
_refine_ls_shift/su_max          0.0092
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.072571
_reflns_Friedel_coverage         0.929
_reflns_limit_h_max              43
_reflns_limit_h_min              -42
_reflns_limit_k_max              42
_reflns_limit_k_min              -43
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                13982
_reflns_number_total             16622
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c2cc32766j.txt
_cod_data_source_block           platon
_cod_database_code               7112541