4,4'-(2-Methyl-1<i>H</i>-imidazole-4,5-diyl)bis[2(<i>S</i>)-methyl-3-azoniabutanoate] acetic acid monohydrate
Gasque, Laura; Mijangos, Edgar; Bernès, Sylvain; Acta Crystallographica Section E 61 (2005) o284–o286; doi:10.1107/S1600536805000115

data_2205134
_publ_section_title
;4,4'-(2-Methyl-1<i>H</i>-imidazole-4,5-diyl)bis[2(<i>S</i>)-methyl-3-azoniabutanoate]
 acetic acid monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o284
_journal_page_last               o286
_journal_paper_doi               10.1107/S1600536805000115
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H20 N4 O4, C2 H4 O2, H2 O'
_chemical_formula_moiety         'C12 H20 N4 O4, C2 H4 O2, H2 O'
_chemical_formula_sum            'C14 H26 N4 O7'
_chemical_formula_weight         362.39
_chemical_name_systematic
;
4,4'-(2-Methyl-1H-imidazole-4,5-diyl)bis[2(S)-methyl-3-azoniabutanoate]
acetic acid monohydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   'See text'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 109.898(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.337(3)
_cell_length_b                   5.3977(14)
_cell_length_c                   14.312(4)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      13.09
_cell_measurement_theta_min      3.26
_cell_volume                     968.8(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus and Mercury (CCDC, 2004)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4070
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.206
_refine_ls_abs_structure_details 'see text'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0655P)^2^+0.0268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                2403
_reflns_number_total             3107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6462.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2205134
_cod_database_fobs_code          2205134