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_2100434
_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
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90
_cell_angle_beta                 107.596(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1233(18)
_cell_length_b                   9.554(2)
_cell_length_c                   7.8224(17)
_cell_measurement_reflns_used    1501
_cell_measurement_temperature    293
_cell_measurement_theta_max      56
_cell_measurement_theta_min      5
_cell_volume                     578.7(2)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3696
_diffrn_reflns_theta_full        26.662
_diffrn_reflns_theta_max         28.669
_diffrn_reflns_theta_min         2.630
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0108
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000206
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(F^2^) + ( 0.08P)^2^ + 0.11P]
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1399
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                1164
_reflns_number_total             1390
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            gp5004.cif
_cod_data_source_block           glyg00
_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               2100434