The Influence of Short Strong Hydrogen Bonding on the Structure and the Physicochemical Properties of Alkyl-N-iminodiacetic Acids in Solid State and Aqueous Systems
Leif Häggman; Cecilia Lindblad; Hans Oskarsson; Ann-Sofi Ullström; Ingmar Persson; Journal of the American Chemical Society 125 (2003) 3631–3641; doi:10.1021/ja021012i

data_4113583
_publ_section_title
;
 The Influence of Short Strong Hydrogen Bonding on the Structure and the
 Physicochemical Properties of Alkyl-N-iminodiacetic Acids in Solid State
 and Aqueous Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3631
_journal_page_last               3641
_journal_paper_doi               10.1021/ja021012i
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C10 H19 Cl N2 O12'
_chemical_formula_weight         394.72
_chemical_name_systematic
; 
 ? 
;
_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                81.321(5)
_cell_angle_beta                 88.518(5)
_cell_angle_gamma                76.042(5)
_cell_formula_units_Z            1
_cell_length_a                   5.5253(15)
_cell_length_b                   7.169(2)
_cell_length_c                   10.823(3)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      1.9
_cell_volume                     411.3(2)
_computing_cell_refinement       'Bruker Saint Plus'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint Plus'
_computing_molecular_graphics    'Bruker Shelxtl-NT'
_computing_publication_material  'Bruker Shelxtl-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart CCD 1k'
_diffrn_measurement_method       'Bruker Smart'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1934
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.8645
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       Prisma
_exptl_crystal_F_000             206
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.007(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1276
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.443
_refine_ls_shift/su_mean         0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                727
_reflns_number_total             1276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja021012i_s1_4.cif
_cod_data_source_block           znmida1m
_cod_original_cell_volume        411.28(19)
_cod_database_code               4113583