2,2'-[4-Acetyl-1,3-phenylenebis(oxy)]diacetic acid
Wang, Jian-Guo; Yan, Ping; Zhong, Chan-juan; Yu, Guo-zhen; Acta Crystallographica Section E 68 (2012) o3470–; doi:10.1107/S1600536812047897

data_2236881
_publ_section_title
;
 2,2'-[4-Acetyl-1,3-phenylenebis(oxy)]diacetic acid
;
_journal_coeditor_code           GO2075
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3470
_journal_paper_doi               10.1107/S1600536812047897
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H12 O7'
_chemical_formula_moiety         'C12 H12 O7'
_chemical_formula_sum            'C12 H12 O7'
_chemical_formula_weight         268.22
_chemical_name_systematic
;
2,2'-[4-Acetyl-1,3-phenylenebis(oxy)]diacetic acid
;
_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                86.217(2)
_cell_angle_beta                 81.3210(10)
_cell_angle_gamma                72.101(2)
_cell_formula_units_Z            2
_cell_length_a                   5.1351(6)
_cell_length_b                   7.8346(9)
_cell_length_c                   15.6157(18)
_cell_measurement_reflns_used    3359
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.81
_cell_measurement_theta_min      2.64
_cell_volume                     590.86(12)
_computing_cell_refinement       'SAINT (Bruker, 2004'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3902
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.9845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.231
_refine_ls_extinction_coef       0.036(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0795P)^2^+0.1078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                1860
_reflns_number_total             2049
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2075.cif
_cod_data_source_block           I
_cod_database_code               2236881
_cod_database_fobs_code          2236881