<small>L</small>-Valine <small>L</small>-valinium perchlorate monohydrate
S. Pandiarajan; B. Sridhar; R. K. Rajaram; Acta Crystallographica Section E 57 (2001) o466–o468; doi:10.1107/S160053680100681X

data_2200323
_publ_section_title
;
 <small>L</small>-Valine <small>L</small>-valinium perchlorate
 monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o466
_journal_page_last               o468
_journal_paper_doi               10.1107/S160053680100681X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C5 H11 N O2 +, Cl O4 -, C5 H12 N O2, H2 O'
_chemical_formula_moiety         'C5 H11 N O2 +, Cl O4 -, C5 H12 N O2, H2 O'
_chemical_formula_sum            'C10 H25 Cl N2 O9'
_chemical_formula_weight         352.77
_chemical_name_common            'L-Valine L-Valinium Perchlorate'
_chemical_name_systematic
;
L-Valine L-Valinium Perchlorate 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'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.282(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.235(3)
_cell_length_b                   5.8312(14)
_cell_length_c                   13.0948(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.71
_cell_measurement_theta_min      8.05
_cell_volume                     857.7(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius sealed tube'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0109
_diffrn_reflns_av_sigmaI/netI    .0186
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1751
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .266
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      1.369
_exptl_crystal_density_method
'flotation in a mixture of carbon tetrachloride and xylene'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             376
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .13
_refine_diff_density_max         .213
_refine_diff_density_min         -.263
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .06(11)
_refine_ls_extinction_coef       .030(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         1665
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          .0445
_refine_ls_R_factor_gt           .0371
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.1320P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1100
_reflns_number_gt                1481
_reflns_number_total             1665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2200323
_cod_database_fobs_code          2200323