<i>catena</i>-Poly[[[aqua(7-hydroxy-2<i>H</i>-1-benzopyran-2-one)sodium]-di-μ-aqua] 2-oxo-2<i>H</i>-1-benzopyran-7-olate monohydrate]
Zheng, Fuchun; Chen, Yicun; Ni, Jia; Wang, Jinzhi; Shi, Ganggang; Acta Crystallographica Section E 66 (2010) m834–m835; doi:10.1107/S160053681002341X

data_2226642
_publ_section_title
;
 <i>catena</i>-Poly[[[aqua(7-hydroxy-2<i>H</i>-1-benzopyran-2-one)sodium]-di-\m-aqua]
 2-oxo-2<i>H</i>-1-benzopyran-7-olate monohydrate]
;
_journal_coeditor_code           RK2209
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m834
_journal_page_last               m835
_journal_paper_doi               10.1107/S160053681002341X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na (C9 H6 O3) (H2 O)3] (C9 H5 O3) , H2 O'
_chemical_formula_moiety         'C9 H12 Na1 O6 +, C9 H5 O3 -, (H2 O)'
_chemical_formula_sum            'C18 H19 Na O10'
_chemical_formula_weight         418.32
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(7-hydroxy-2<i>H</i>-1-benzopyran-2-one)sodium]-
di-\m-aqua] 2-oxo-2<i>H</i>-1-benzopyran-7-olate monohydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.1840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7803(5)
_cell_length_b                   7.6462(3)
_cell_length_c                   42.3249(17)
_cell_measurement_reflns_used    8701
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.35
_cell_volume                     3726.5(3)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2003)'
_computing_data_collection       '<i>SMART</i>       (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2003)'
_computing_molecular_graphics    '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\f- and \w-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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            16682
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9468
_exptl_absorpt_correction_T_min  0.9377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+6.7016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                5790
_reflns_number_total             7251
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2209.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C18 H19 Na1 O10'
_cod_database_code               2226642
_cod_database_fobs_code          2226642