{2-[2-(Carboxymethoxy)phenoxy]acetato}[2,2'-(<i>o</i>-phenylenedioxy)diacetic acid]sodium 4,4'-bipyridine hemisolvate monohydrate
Xu, Liang; Gu, Li-Yan; Yang, Yan-Yun; Wang, Bing; Kang, Ting-Guo; Acta Crystallographica Section E 66 (2010) m867–; doi:10.1107/S1600536810024797

data_2227067
_publ_section_title
;
 {2-[2-(Carboxymethoxy)phenoxy]acetato}[2,2'-(<i>o</i>-phenylenedioxy)diacetic
 acid]sodium 4,4'-bipyridine hemisolvate monohydrate
;
_journal_coeditor_code           SI2266
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m867
_journal_paper_doi               10.1107/S1600536810024797
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Na (C10 H9 O6) (C10 H10 O6)], 0.5C10 H8 N2, H2 O'
_chemical_formula_moiety         'C20 H19 Na O12, 0.5(C10 H8 N2), H2 O'
_chemical_formula_sum            'C25 H25 N Na O13'
_chemical_formula_weight         570.45
_chemical_name_systematic
;
{2-[2-(Carboxymethoxy)phenoxy]acetato}[2,2'-(<i>o</i>-phenylenedioxy)diacetic
acid]sodium 4,4'-bipyridine hemisolvate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.08(2)
_cell_angle_beta                 102.03(2)
_cell_angle_gamma                103.17(2)
_cell_formula_units_Z            2
_cell_length_a                   8.427(4)
_cell_length_b                   13.135(7)
_cell_length_c                   13.411(9)
_cell_measurement_reflns_used    9090
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.09
_cell_volume                     1277.9(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w 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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9959
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4457
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0658
_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^)+(0.1059P)^2^+1.3876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2131
_reflns_number_gt                3497
_reflns_number_total             4457
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2266.cif
_cod_data_source_block           I
_cod_database_code               2227067
_cod_database_fobs_code          2227067