[2-Hydroxy-1,1-bis(hydroxymethyl)ethyl]bis(2-hydroxyethyl)ammonium 4-nitrobenzoate monohydrate
Xin-Gen Hu; Hui-Min Zhang; Bing Tu; Ying-Ying Fang; Zhi-Min Jin; Acta Crystallographica Section E 62 (2006) o1276–o1278; doi:10.1107/S1600536806007276

data_2208597
_publ_section_title
;
 [2-Hydroxy-1,1-bis(hydroxymethyl)ethyl]bis(2-hydroxyethyl)ammonium
 4-nitrobenzoate monohydrate
;
_journal_coeditor_code           FL6216
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1276
_journal_page_last               o1278
_journal_paper_doi               10.1107/S1600536806007276
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H20 N O5 +, C7 H4 N O4 -, H2 O'
_chemical_formula_moiety         'C8 H20 N O5 +, C7 H4 N O4 -, H2 O'
_chemical_formula_sum            'C15 H26 N2 O10'
_chemical_formula_weight         394.38
_chemical_name_systematic
;
[2-Hydroxy-1,1-bis(hydroxymethyl)ethyl]bis(2-hydroxyethyl)ammonium
4-nitrobenzoate monohydrate
;
_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                67.290(2)
_cell_angle_beta                 77.302(2)
_cell_angle_gamma                82.612(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5419(6)
_cell_length_b                   11.5935(10)
_cell_length_c                   13.4632(12)
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.96
_cell_volume                     917.81(14)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0112
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4825
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3242
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0803P)^2^+0.3186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                2739
_reflns_number_total             3242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6216.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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               2208597
_cod_database_fobs_code          2208597