A synchrotron radiation study of the one-dimensional complex of sodium with (1<i>S</i>)-<i>N</i>-carboxylato-1-(9-deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-<small>D</small>-ribitol, a member of the 'immucillin' family
Gainsford, Graeme J.; Furneaux, Richard H.; Tyler, Peter C.; Sauve, Anthony; Shramm, Vern L.; Acta Crystallographica Section C 66 (2010) m65–m68; doi:10.1107/S0108270110002738

data_2017576
_publ_section_title
;A synchrotron radiation study of the one-dimensional complex of sodium with
 (1<i>S</i>)-<i>N</i>-carboxylato-1-(9-deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-<small>D</small>-ribitol,
 a member of the 'immucillin' family
;
_journal_coeditor_code           SK3359
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m65
_journal_page_last               m68
_journal_paper_doi               10.1107/S0108270110002738
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na2 (C12 H13 N4 O6)2 (H2 O)7], 4H2 O'
_chemical_formula_moiety         '2(Na +), 2(C12 H13 O6 N4 -), 11(H2 O)'
_chemical_formula_sum            'C12 H24 N4 Na O11.5'
_chemical_formula_weight         431.34
_chemical_name_systematic
'carboxylato-1-(9-deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol][triaquadisodium(I)][\m-(1<i>S</i>)-<i>N</i>-carboxylato-1-(9-deazaadenin-9-yl)-1,4-dideoxy-1,4-imino-D-ribitol]] tetrahydrate]'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.24(3)
_cell_angle_beta                 91.07(3)
_cell_angle_gamma                98.49(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6620(15)
_cell_length_b                   10.488(2)
_cell_length_c                   11.606(2)
_cell_measurement_reflns_used    185
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3.8
_cell_volume                     912.1(3)
_computing_cell_refinement       'DENZO, (Otwinowski & Minor, 1997)'
_computing_data_collection       'DENZO, (Otwinowski & Minor, 1997)'
_computing_data_reduction
'DENZO & SCALEPACK, (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP in Wingx (Farrugia, 1997); PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008); PLATON (Spek, 2009)
Mercury (Bruno <i>et al.</i>,  2002)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 4000
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'MAR CCD detector'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.98000
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2357
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.214
_refine_ls_abs_structure_details 'Flack (1983), 1161 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         2357
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.0082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                2330
_reflns_number_total             2357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sk3359.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2017576
_cod_database_fobs_code          2017576