On the Polymorphism ofl-Citrulline: Crystal Structure and Characterization of the Orthorhombic δ Form
Allouchi, Hassan; Nicolaï, Béatrice; Barrio, Maria; Céolin, René; Mahé, Nathalie; Tamarit, Josep-Lluís; Do, Bernard; Rietveld, Ivo B.; Crystal Growth & Design 14 (2014) 1279–; doi:10.1021/cg401801u

data_4510114
_publ_section_title
;
 On the Polymorphism ofl-Citrulline: Crystal Structure and
 Characterization of the Orthorhombic \d Form
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1279
_journal_paper_doi               10.1021/cg401801u
_journal_volume                  14
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_sum            'C6 H13 N3 O3'
_chemical_formula_weight         175.19
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.895(5)
_cell_length_b                   9.852(2)
_cell_length_c                   5.353(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      21
_cell_volume                     785.5(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.030613
_diffrn_orient_matrix_UB_12      -0.089657
_diffrn_orient_matrix_UB_13      0.021737
_diffrn_orient_matrix_UB_21      -0.058937
_diffrn_orient_matrix_UB_22      -0.047279
_diffrn_orient_matrix_UB_23      -0.018085
_diffrn_orient_matrix_UB_31      0.009391
_diffrn_orient_matrix_UB_32      -0.006050
_diffrn_orient_matrix_UB_33      -0.184378
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'tourned-anode X-ray radiation'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1820
_diffrn_reflns_theta_full        49.94
_diffrn_reflns_theta_max         49.94
_diffrn_reflns_theta_min         5.38
_diffrn_standards_decay_%        100
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0761P)^2^+0.4172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                658
_reflns_number_total             812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401801u_si_001.cif
_cod_data_source_block           detacitrulline
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4510114