Effect of pressure on the crystal structure of α-glycylglycine to 4.7GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure
Moggach, Stephen A.; Allan, David R.; Parsons, Simon; Sawyer, Lindsay; Acta Crystallographica Section B 62 (2006) 310–320; doi:10.1107/S0108768105042072

data_2100438
_publ_contact_author_name        'Stephen A. Moggach'
_publ_section_title
;
 Effect of pressure on the crystal structure of \a-glycylglycine to
 4.7GPa; application of Hirshfeld surfaces to analyse contacts on
 increasing pressure
;
_journal_coeditor_code           GP5004
_journal_date_accepted           2005-12-15
_journal_date_recd_electronic    2005-11-14
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              310
_journal_page_last               320
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768105042072
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C4 H8 N2 O3'
_chemical_formula_sum            'C4 H8 N2 O3'
_chemical_formula_weight         132.12
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Kvick et al., (1979)'
_audit_creation_method           CRYSTALS_ver_12.82
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_cell_angle_beta                 101.214(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2437(8)
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_cell_length_c                   7.5328(17)
_cell_measurement_reflns_used    1070
_cell_measurement_temperature    293
_cell_measurement_theta_max      52
_cell_measurement_theta_min      6
_cell_volume                     492.86(14)
_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 (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.458
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_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_min       -5
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_diffrn_reflns_theta_full        25.262
_diffrn_reflns_theta_max         27.164
_diffrn_reflns_theta_min         2.867
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 2.23P]
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1874
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_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            gp5004.cif
_cod_data_source_block           glyg47
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               2100438