<i>catena</i>-Poly[[[aqua[2-(6-chloropyridin-3-yl)acetato-κ<i>O</i>]sodium]-di-μ-aqua] monohydrate]
Mi, Yuwei; Sun, Dezhi; Zeng, Suyuan; Yan, Nana; Acta Crystallographica Section E 68 (2012) m584–; doi:10.1107/S1600536812014092

data_2234820
_publ_section_title
;
 <i>catena</i>-Poly[[[aqua[2-(6-chloropyridin-3-yl)acetato-\k<i>O</i>]sodium]-di-\m-aqua]
 monohydrate]
;
_journal_coeditor_code           TK5075
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m584
_journal_paper_doi               10.1107/S1600536812014092
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Na (C7 H5 Cl N O2) (H2 O)3], H2 O'
_chemical_formula_moiety         'C7 H11 Cl N Na O5, H2 O'
_chemical_formula_sum            'C7 H13 Cl N Na O6'
_chemical_formula_weight         265.62
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua[2-(6-chloropyridin-3-yl)acetato-\k<i>O</i>]sodium]-
di-\m-aqua] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.1900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4695(12)
_cell_length_b                   5.5377(5)
_cell_length_c                   17.0557(17)
_cell_measurement_reflns_used    5621
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.096
_cell_measurement_theta_min      2.379
_cell_volume                     1177.48(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5621
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.8443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0308P)^2^+0.4882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                1558
_reflns_number_total             2082
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5075.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234820
_cod_database_fobs_code          2234820