Poly[di-μ~2~-aqua-μ~4~-chlorido-μ~4~-(2-mercaptopyrimidine-4,6-diolato-κ^4^<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>')-disodium(I)]
Li, Bao; Li, Wen; Ye, Ling; Hou, Guang-Feng; Wu, Li-Xin; Acta Crystallographica Section E 66 (2010) m1546–; doi:10.1107/S1600536810045836

data_2228402
_publ_section_title
;
 Poly[di-\m~2~-aqua-\m~4~-chlorido-\m~4~-(2-mercaptopyrimidine-4,6-diolato-\k^4^<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>')-disodium(I)]
;
_journal_coeditor_code           HY2376
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1546
_journal_paper_doi               10.1107/S1600536810045836
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na2 (C4 H3 N2 O2 S) Cl (H2 O)2]'
_chemical_formula_moiety         'C4 H7 Cl N2 Na2 O4 S'
_chemical_formula_sum            'C4 H7 Cl N2 Na2 O4 S'
_chemical_formula_weight         260.61
_chemical_name_systematic
;
Poly[di-\m~2~-aqua-\m~4~-chlorido-\m~4~-(2-mercaptopyrimidine-4,6-diolato-
\k^4^<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>')-disodium(I)]
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.815(3)
_cell_length_b                   6.5938(13)
_cell_length_c                   8.8587(18)
_cell_measurement_reflns_used    4272
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.32
_cell_volume                     982.2(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4752
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+1.0461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                581
_reflns_number_total             633
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2376.cif
_cod_data_source_block           I
_cod_database_code               2228402
_cod_database_fobs_code          2228402