Polymeric sodium 3,5-dicarboxybenzenesulfonate‒urea‒water (1/1/1)
Stoś, Elżbieta; Lis, Tadeusz; Videnova-Adrabińska, Veneta; Acta Crystallographica Section C 60 (2004) m114–m116; doi:10.1107/S0108270104000691

data_2013737
_publ_section_title
;
 Polymeric sodium 3,5-dicarboxybenzenesulfonate--urea--water (1/1/1)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m114
_journal_page_last               m116
_journal_paper_doi               10.1107/S0108270104000691
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Na (C8 H5 O7 S) (C H4 N2 O)] , H2 O'
_chemical_formula_moiety         'Na + , C8 H5 O7 S - , C H4 N2 O , H2 O'
_chemical_formula_sum            'C9 H11 N2 Na O9 S'
_chemical_formula_weight         346.26
_chemical_name_systematic
;
Poly[sodium-\m~4~-3,5-dicarboxybenzenesulfonate-
\k^4^O:O':O'':O'''-\m~2~-urea-\k^2^O:N] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.025(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.203(3)
_cell_length_b                   11.566(4)
_cell_length_c                   14.534(4)
_cell_measurement_reflns_used    15999
_cell_measurement_temperature    100
_cell_measurement_theta_max      37
_cell_measurement_theta_min      2
_cell_volume                     1378.7(8)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Kuma Diffraction, 2000)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22990
_diffrn_reflns_theta_full        37.52
_diffrn_reflns_theta_max         37.52
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spherical
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       0.0033(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0469P)^2^+0.1356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                5744
_reflns_number_total             6900
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1161.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013737
_cod_database_fobs_code          2013737