Attrition-induced spontaneous chiral amplification of the γ polymorphic modification of glycine
Tarasevych, Arkadii V.; Sorochinsky, Alexander E.; Kukhar, Valery P.; Toupet, Loïc; Crassous, Jeanne; Guillemin, Jean-Claude; CrystEngComm 17 (2015) 1513–; doi:10.1039/C4CE02434F

data_7219318
_publ_section_title
;
 Attrition-induced spontaneous chiral amplification of the \g polymorphic
 modification of glycine
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1513
_journal_paper_doi               10.1039/C4CE02434F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.07
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc13tkbt
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_audit_update_record
;
2014-12-03 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.0047(2)
_cell_length_b                   7.0047(2)
_cell_length_c                   5.4772(3)
_cell_measurement_reflns_used    2428
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      69.1020
_cell_measurement_theta_min      7.2630
_cell_volume                     232.739(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'MERCURY 3.3(CCDC, 2014)'
_computing_publication_material  'WINGX (L.J. Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0662
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.562
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.562
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1610
_diffrn_reflns_point_group_measured_fraction_full 0.550
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         49.723
_diffrn_reflns_theta_min         7.301
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             120
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 150 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_coef       0.25(9)
_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   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         309
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+1.3308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2202
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.537
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                309
_reflns_number_total             309
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02434f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7219316--7219319.cif.'
_cod_original_cell_volume        232.738(18)
_cod_database_code               7219318
_shelxl_version_number           2014/6
_shelx_res_checksum              51827
_shelx_hkl_checksum              13735