Effect of High Pressure on the Crystal Structures of Polymorphs of Glycine
Dawson, Alice; Allan, David R.; Belmonte, Scott A.; Clark, Stewart J.; David, William I. F.; McGregor, Pamela A.; Parsons, Simon; Pulham, Colin R.; Sawyer, Lindsay; Crystal Growth & Design 5 (2005) 1415–; doi:10.1021/cg049716m

data_4504970
_publ_section_title
;
 Effect of High Pressure on the Crystal Structures of Polymorphs of
 Glycine
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1415
_journal_paper_doi               10.1021/cg049716m
_journal_volume                  5
_journal_year                    2005
_chemical_formula_moiety         'C2 H5 N1 O2'
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.07
_chemical_name_systematic        'alpha glycine'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'From GLYCIN29'
_audit_creation_date             04-06-04
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                90
_cell_angle_beta                 116.888(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8690(7)
_cell_length_b                   11.139(3)
_cell_length_c                   5.3777(10)
_cell_measurement_reflns_used    395
_cell_measurement_temperature    293
_cell_measurement_theta_max      24
_cell_measurement_theta_min      4
_cell_volume                     260.13(10)
_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)'
_diffrn_ambient_pressure         62
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.410
_diffrn_measured_fraction_theta_max 0.324
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68430
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            574
_diffrn_reflns_theta_full        18.196
_diffrn_reflns_theta_max         24.261
_diffrn_reflns_theta_min         4.454
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type   'Empirical and multi-scan '
_exptl_absorpt_process_details
'SHADE (Parsons, 2004) & SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       block
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         149
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 p=P(6)*max(Fo^2^,0) + (1-P(6))Fc^2^ 
 Method = SHELXL 97 (Sheldrick, 1997) 
 W = 1. / [Sigma^2^(F*)+(P(1)p)^2^+P(2)p+P(4)+P(5)Sin(theta) ] 
 P(i) are: 
 0.972E-01 1.44 0.00 0.00 0.00 0.333 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1897
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1897
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_gt                116
_reflns_number_total             112
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.38
_oxford_diffrn_Wilson_scale      2.91
_oxford_refine_ls_scale          0.657(14)
_oxford_structure_analysis_title 'alpha glycine at 6.2 GPa in P2(1)/n'
_cod_data_source_file            cg049716msi20050403_032703.cif
_cod_data_source_block           algly62
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        260.14(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C2 H5 N1 O2'
_cod_database_code               4504970