Hydrogen bonding networks in ammonium carboxylate salts : the crystal structures of phenylethylammonium fumarate-fumaric acid, phenylethylammonium succinate-succinic acid and anilinium fumarate-fumaric acid
Haynes, Delia A.; Pietersen, Lauren K.; CrystEngComm 10 (2008) 518–; doi:10.1039/b716436j

data_7201805
_publ_section_title
;
 Hydrogen bonding networks in ammonium carboxylate
 salts&#x2009;:&#x2009; the crystal structures of phenylethylammonium
 fumarate-fumaric acid, phenylethylammonium succinate-succinic acid and
 anilinium fumarate-fumaric acid
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              518
_journal_paper_doi               10.1039/b716436j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         '2(C8 H12 N), C4 H6 O4, C4 H4 O4'
_chemical_formula_sum            'C24 H34 N2 O8'
_chemical_formula_weight         478.53
_chemical_name_common            'phenylethylamine succinate-succinic acid'
_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                80.931(3)
_cell_angle_beta                 86.268(3)
_cell_angle_gamma                88.868(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3231(3)
_cell_length_b                   10.8304(4)
_cell_length_c                   12.7030(5)
_cell_measurement_reflns_used    10929
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.7931
_cell_measurement_theta_min      3.7975
_cell_volume                     1263.88(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.4190
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.846
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20648
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         33.89
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         8647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                6117
_reflns_number_total             8647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716436j.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201805