High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa
Lozano-Casal, P.; Allan, D. R.; Parsons, S.; Acta Crystallographica Section B 64 (2008) 466–475; doi:10.1107/S010876810801793X

data_2104165
_publ_section_title
;
 High-pressure structural study of <small>L</small>-\a-glutamine and
 the use of Hirshfeld surfaces and graph-set notation to investigate
 the hydrogen bonding present in the structure up to 4.9GPa
;
_journal_coeditor_code           BM5054
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              466
_journal_page_last               475
_journal_paper_doi               10.1107/S010876810801793X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         ' C5 H10 N2 O3 '
_chemical_formula_sum            'C5 H10 N2 O3'
_chemical_formula_weight         146.15
_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
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.191(8)
_cell_length_b                   7.455(5)
_cell_length_c                   4.882(4)
_cell_measurement_reflns_used    190
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.51
_cell_measurement_theta_min      5.37
_cell_volume                     552.9(7)
_computing_cell_refinement
;
 SAINT (Siemens ,1995)
;
_computing_data_collection
;
 SMART (Siemens, 1993)
;
_computing_data_reduction
;
 SAINT (Siemens ,1995)
;
_computing_molecular_graphics
;
 CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
 CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
 CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
 SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.664
_diffrn_measured_fraction_theta_max 0.566
_diffrn_measurement_device_type
;
Bruker SMART
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2135
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       8
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            292
_diffrn_reflns_theta_full        17.545
_diffrn_reflns_theta_max         23.238
_diffrn_reflns_theta_min         2.682
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SORTAV (Blessing)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       ' block '
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_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         1.00
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         278
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.1143
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = SHELXL 97 (Sheldrick, 1997)
 W = q / [Sigma^2(F*)+(P(1)p)^2+P(2)p+P(4)+P(5)Sin(theta) ]
 0.00 3.26 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1827
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                182
_reflns_number_total             283
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            bm5054.cif
_cod_data_source_block           4.9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        552.8(6)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        ' C5 H10 N2 O3 '
_cod_database_code               2104165