4,4'-Bipyridine–2,2'-(1,2-phenylenedioxy)diacetic acid–water (1/1/1)
Bu, Feng-Quan; Wu, Ying; Ye, Ling; Yan, Peng; Acta Crystallographica Section E 66 (2010) o1129–; doi:10.1107/S1600536810013905

data_2225821
_publ_section_title
;
 4,4'-Bipyridine--2,2'-(1,2-phenylenedioxy)diacetic acid--water (1/1/1)
;
_journal_coeditor_code           DN2556
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1129
_journal_paper_doi               10.1107/S1600536810013905
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H8 N2, C10 H10 O6, H2 O'
_chemical_formula_moiety         'C10 H8 N2, C10 H10 O6, H2 O'
_chemical_formula_sum            'C20 H20 N2 O7'
_chemical_formula_weight         400.38
_chemical_name_systematic
;
4,4'-Bipyridine--2,2'-(1,2-phenylenedioxy)diacetic acid--water (1/1/1)
;
_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                 90.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.566(5)
_cell_length_b                   9.712(5)
_cell_length_c                   16.810(7)
_cell_measurement_reflns_used    11161
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     1888.1(15)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996),  ORTEP-3 for Windows (Farrugia,
1997)
and 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)
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_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.108
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_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
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_refine_ls_R_factor_gt           0.0389
_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^)+(0.0647P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2654
_reflns_number_total             4306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2556.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1888.2(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225821
_cod_database_fobs_code          2225821