Polymorphic transformations in glycine co-crystals at low temperature and high pressure: two new examples as a follow-up to a glycine–glutaric acid study
Losev, E. A.; Zakharov, B. A.; Boldyreva, E. V.; CrystEngComm 18 (2016) 5869–; doi:10.1039/C6CE00561F

data_7225611
_publ_section_title
;
 Polymorphic transformations in glycine co-crystals at low temperature and
 high pressure: two new examples as a follow-up to a glycine--glutaric
 acid study
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5869
_journal_paper_doi               10.1039/C6CE00561F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C4 H6 O6, C2 H5 N O2'
_chemical_formula_sum            'C6 H11 N O8'
_chemical_formula_weight         225.16
_chemical_name_common            'glycine-DL-tartaric acid (1:1)'
_chemical_name_systematic        'glycine-DL-tartaric acid (1:1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_update_record
;
2016-06-02 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.172(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8433(7)
_cell_length_b                   9.3162(10)
_cell_length_c                   20.618(3)
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_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      1.98
_cell_volume                     905.8(2)
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'STOE X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'STOE X-RED (Stoe & Cie, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
;
Mercury (Macrae et al., 2006), 
PLATON (Spek, 2009),
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'image plate (34 cm diameter)'
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_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
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_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_theta_max         29.247
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_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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_diffrn_source_power             1.500
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.157
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1254
_reflns_number_total             2443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00561f17.cif
_cod_data_source_block           gta250K
_cod_depositor_comments
'Adding full bibliography for 7225609--7225638.cif.'
_cod_database_code               7225611
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              12875