Structural characterization of crystals of α-glycine during anomalous electrical behaviour
Langan, Paul; Mason, Sax A.; Myles, Dean; Schoenborn, Benno P.; Acta Crystallographica Section B Structural Science 58 (2002) 728–; doi:10.1107/S0108768102004263

data_2105701
_publ_section_title
;
 Structural characterization of crystals of \a-glycine during anomalous
 electrical behaviour
;
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section B Structural Science'
_journal_page_first              728
_journal_paper_doi               10.1107/S0108768102004263
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.06
_chemical_name_common            glycine
_chemical_name_systematic
;
 ?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.827(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1074(3)
_cell_length_b                   12.0775(9)
_cell_length_c                   5.4596(4)
_cell_measurement_reflns_used    399
_cell_measurement_temperature    427(2)
_cell_measurement_theta_max      46.23
_cell_measurement_theta_min      3.99
_cell_volume                     312.63(4)
_computing_cell_refinement       'ILL RAFD9'
_computing_data_collection       'ILL MAD'
_computing_data_reduction        'ILL RETREAT'
_computing_molecular_graphics    PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      427(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.198
_diffrn_measurement_device_type  d9
_diffrn_measurement_method       'equatorial geometry'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ILL reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.83970
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            399
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         46.23
_diffrn_reflns_theta_min         3.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.7060
_exptl_absorpt_correction_T_min  0.5936
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
  P. Coppens: The evaluation of absorption and extinction in
  single crystal structure analysis in crystallographic computing,
  ed F.R.Ahmed, Munsgaad, 1970.
;
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             62
_exptl_crystal_size_max          6
_exptl_crystal_size_mid          1.8
_exptl_crystal_size_min          1.7
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.353
_refine_ls_extinction_coef       0.26(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.333
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.2935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                312
_reflns_number_total             331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            an0604sup1.cif
_cod_data_source_block           427K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2105701