Aminoethylammonium Tartrate
Güneş, B.; Soylu, H.; Akkurt, O.; Özbey, S.; Acta Crystallographica Section C 51 (1995) 2346–2348; doi:10.1107/S0108270195006202

data_2004141
_publ_section_title
;
 Aminoethylammonium Tartrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2346
_journal_page_last               2348
_journal_paper_doi               10.1107/S0108270195006202
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C6 H14 N2 O6'
_chemical_formula_weight         210.19
_chemical_name_systematic
;
Ethylenediammonium Tartrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4393(8)
_cell_length_b                   7.6507(4)
_cell_length_c                   15.6806(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      10
_cell_volume                     892.47(12)
_computing_cell_refinement       CAD-4--PC
_computing_data_collection       'CAD-4--PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1079
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.5351
_exptl_absorpt_correction_type   'empirical via \y scan'
_exptl_crystal_colour            Light-orange
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      1.540
_exptl_crystal_density_method    Flotation
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.526
_refine_ls_abs_structure_details 'Flack (1983); parameter -5.3(25)'
_refine_ls_abs_structure_Flack   -5.(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.131
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_hydrogen_treatment    'refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_obs          0.0618
_refine_ls_shift/esd_max         0.042
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1361P)^2^ + 0.1616P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1706
_refine_ls_wR_factor_obs         0.1638
_reflns_number_observed          1009
_reflns_number_total             1077
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1121.cif
_cod_data_source_block           eth03
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2004141