<small>DL</small>-Arginine monohydrate at 100K
Kingsford-Adaboh, Robert; Grosche, Manja; Dittrich, Birger; Luger, Peter; Acta Crystallographica Section C 56 (2000) 1274–1276; doi:10.1107/S0108270100010325

data_2011400
_publ_section_title
;
 <small>DL</small>-Arginine monohydrate at 100K
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1274
_journal_page_last               1276
_journal_paper_doi               10.1107/S0108270100010325
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C6 H14 N4 O2, H2 O'
_chemical_formula_sum            'C6 H16 N4 O3'
_chemical_formula_weight         192.23
_chemical_melting_point          230
_chemical_name_common            DL-Arginine
_chemical_name_systematic
;
DL-2-amino-5-guanidovaleric acid
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.470(3)
_cell_length_b                   9.966(6)
_cell_length_c                   16.0230(10)
_cell_measurement_reflns_used    15774
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.54
_cell_volume                     1831.6(12)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and SORTAV (Blessing, 1995)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and  SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL97 and  PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius kappaCCD area detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0319
_diffrn_reflns_av_sigmaI/netI    .0121
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41487
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    .111
_exptl_absorpt_correction_T_max  .9781
_exptl_absorpt_correction_T_min  .9362
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .20
_refine_diff_density_max         .33
_refine_diff_density_min         -.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          .0346
_refine_ls_R_factor_gt           .0344
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0335P)^2^+1.2913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0796
_reflns_number_gt                1862
_reflns_number_total             1870
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1417.cif
_cod_data_source_block           I
_cod_original_cell_volume        1832.0(10)
_cod_database_code               2011400