Poly[μ~2~-aqua-μ~4~-(2-{3-[(6-chloropyridin-3-yl)methyl]-2-oxoimidazolidin-1-yl}acetato)-sodium]
Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Shripanavar, Chetan S.; Banerjee, Kaushik; Deshmukh, Madhukar B.; Acta Crystallographica Section E 68 (2012) m891–m892; doi:10.1107/S1600536812025007

data_2235542
_publ_section_title
;
 Poly[\m~2~-aqua-\m~4~-(2-{3-[(6-chloropyridin-3-yl)methyl]-2-oxoimidazolidin-1-yl}acetato)-sodium]
;
_journal_coeditor_code           LH5481
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m891
_journal_page_last               m892
_journal_paper_doi               10.1107/S1600536812025007
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Na (C11 H11 Cl N3 O3) (H2 O)]'
_chemical_formula_moiety         'C11 H13 Cl N3 Na O4'
_chemical_formula_sum            'C11 H13 Cl N3 Na O4'
_chemical_formula_weight         309.68
_chemical_name_systematic
;
Poly[\m~2~-aqua-\m~4~-(2-{3-[(6-chloropyridin-3-yl)methyl]-2-oxoimidazolidin-
1-yl}acetato)-sodium]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.184(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.655(2)
_cell_length_b                   4.9113(2)
_cell_length_c                   12.5205(7)
_cell_measurement_reflns_used    5286
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0096
_cell_measurement_theta_min      3.6263
_cell_volume                     2744.2(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       'omega scan'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9498
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0459P)^2^+2.5230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                1909
_reflns_number_total             2678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5481.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               2235542
_cod_database_fobs_code          2235542