<small>L</small>-Leucinium fluoride monohydrate
Zeghouan, Ouahida; Bendjeddou, Lamia; Cherouana, Aouatef; Dahaoui, Slimane; Lecomte, Claude; Acta Crystallographica Section E 68 (2012) o2959–o2960; doi:10.1107/S1600536812039001

data_2236055
_publ_section_title
;
 <small>L</small>-Leucinium fluoride monohydrate
;
_journal_coeditor_code           AA2065
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2959
_journal_page_last               o2960
_journal_paper_doi               10.1107/S1600536812039001
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H14 N O2 +, F -, H2 O'
_chemical_formula_moiety         'C6 H14 N O2 +, F -, H2 O'
_chemical_formula_structural     'C6 H16 F N O3'
_chemical_formula_sum            'C6 H16 F N O3'
_chemical_formula_weight         169.20
_chemical_name_common            'L-Leucinium fluoride monohydrate'
_chemical_name_systematic        'L-Leucinium fluoride monohydrate'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.70580(10)
_cell_length_b                   5.82890(10)
_cell_length_c                   27.3150(4)
_cell_measurement_reflns_used    27972
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      3.57
_cell_volume                     908.46(3)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD  (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PARST97 (Nardelli, 1995), Mercury
(Macrae
<i>et al.</i>, 2006) and POVRay (Persistence of Vision Team,
2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction Super Nova diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27972
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' colourless'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' needle'
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.142
_refine_ls_extinction_method     ' none'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2771
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0450P)^2^+0.0976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                2584
_reflns_number_total             2771
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2065.cif
_cod_data_source_block           I
_cod_database_code               2236055
_cod_database_fobs_code          2236055