<i>N</i>-Amidino-4-hydroxy-<small>L</small>-proline monohydrate and <i>N</i>-amidino-<small>L</small>-methionine monohydrate
Ślepokura, Katarzyna; Gawłowska, Monika; Acta Crystallographica Section C 61 (2005) o25–o28; doi:10.1107/S0108270104029373

data_2014605
_publ_section_title
;
 <i>N</i>-Amidino-4-hydroxy-<small>L</small>-proline monohydrate and
 <i>N</i>-amidino-<small>L</small>-methionine monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o25
_journal_page_last               o28
_journal_paper_doi               10.1107/S0108270104029373
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H13 N3 O2 S , H2 O'
_chemical_formula_moiety         'C6 H13 N3 O2 S , H2 O'
_chemical_formula_sum            'C6 H15 N3 O3 S'
_chemical_formula_weight         209.27
_chemical_name_systematic
;
N-amidino-L-methionine 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.982(3)
_cell_length_b                   9.844(3)
_cell_length_c                   12.066(4)
_cell_measurement_reflns_used    18427
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.64
_cell_measurement_theta_min      3.14
_cell_volume                     1027.4(6)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM4 CCD \k-geometry diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21484
_diffrn_reflns_theta_full        35.99
_diffrn_reflns_theta_max         36.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details
;
known absolute configuration confirmed by anomalous dispersion effects
(Flack, 1983) with how many Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0399P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                7275
_reflns_number_total             8879
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1216.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2014605
_cod_database_fobs_code          2014605