Redetermination, invariom-model and multipole refinement of <small>L</small>-ornithine hydrochloride
Dittrich, B.; Munshi, P.; Spackman, M. A.; Acta Crystallographica Section B 63 (2007) 505–509; doi:10.1107/S0108768107014838

data_2102846
_publ_section_title
;
 Redetermination, invariom-model and multipole refinement of
 <small>L</small>-ornithine hydrochloride
;
_journal_coeditor_code           SN5050
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              505
_journal_page_last               509
_journal_paper_doi               10.1107/S0108768107014838
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C5 H13 N2 O2, Cl'
_chemical_formula_sum            'C5 H13 Cl N2 O2'
_chemical_formula_weight         168.62
_chemical_name_common            'L-ornithine Hydrochloride'
_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'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 83.130(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.9480(2)
_cell_length_b                   7.9637(2)
_cell_length_c                   4.98260(10)
_cell_measurement_reflns_used    24585
_cell_measurement_temperature    100
_cell_measurement_theta_max      52.7059
_cell_measurement_theta_min      3.2774
_cell_volume                     391.902(17)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.5
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.31.5
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.5
;
_computing_molecular_graphics    'Platon, (Spek, 2003)'
_computing_publication_material  'publcif (Westrip, 2006)'
_computing_structure_refinement  'Koritsanszky <i>et al.</i>, (2003)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 51.42
_diffrn_measured_fraction_theta_max 52.7059
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            34435
_diffrn_reflns_theta_full        51.42
_diffrn_reflns_theta_max         52.7059
_diffrn_reflns_theta_min         3.2774
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.31.5,
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.4290
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             180.0
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.454
_refine_ls_abs_structure_details '(Dittrich <i>et al.</i>, 2006c)'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.7983
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         8123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0136
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0089
_reflns_number_gt                8123
_reflns_number_total             8892
_reflns_threshold_expression     'F > 3\s (F)'
_cod_data_source_file            sn5050.cif
_cod_data_source_block           ORNIT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' ' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value ' ' was changed to '?' - the value is
undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        391.91(2)
_cod_original_sg_symbol_Hall     P2yb
_cod_database_code               2102846
_cod_database_fobs_code          2102846