2,2',2'',2'''-(1,4-Phenylenedinitrilo)tetraacetic acid dihydrate
Yan, Juanzhi; Ma, Ling; Zhu, Miaoli; Zhang, Xiangdong; Ge, Chunhua; Acta Crystallographica Section E 68 (2012) o1623–; doi:10.1107/S1600536812019095

data_2235292
_publ_section_title
;
 2,2',2'',2'''-(1,4-Phenylenedinitrilo)tetraacetic acid dihydrate
;
_journal_coeditor_code           WN2473
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1623
_journal_paper_doi               10.1107/S1600536812019095
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H16 N2 O8, 2H2 O'
_chemical_formula_moiety         'C14 H16 N2 O8, 2(H2 O)'
_chemical_formula_sum            'C14 H20 N2 O10'
_chemical_formula_weight         376.32
_chemical_name_systematic
;
2,2',2'',2'''-(1,4-Phenylenedinitrilo)tetraacetic acid dihydrate
;
_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                76.656(4)
_cell_angle_beta                 88.177(4)
_cell_angle_gamma                85.715(4)
_cell_formula_units_Z            1
_cell_length_a                   5.1446(12)
_cell_length_b                   8.4165(19)
_cell_length_c                   9.953(2)
_cell_measurement_reflns_used    694
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.49
_cell_volume                     418.11(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and SHELXL97 (Sheldrick, 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2170
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9747
_exptl_absorpt_correction_T_min  0.9747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             198
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0562P)^2^+0.1470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                1136
_reflns_number_total             1458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2473.cif
_cod_data_source_block           I
_cod_original_cell_volume        418.12(16)
_cod_database_code               2235292
_cod_database_fobs_code          2235292