# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu1_0.27GPa
_database_code_depnum_ccdc_archive 'CCDC 1033994'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase I  
;
_chemical_name_common            'α-D-glucose, Phase I'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.336(2)
_cell_length_b                   14.852(3)
_cell_length_c                   4.9240(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     755.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2935
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      26.78

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA 

_exptl_special_details           
; 
 Data were collected at room temperature and pressure of 0.27(2) GPa
 (270000 kPa) with the crystal obtained by the in-situ high-pressure
 crystallization technique.
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line.
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         270000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            2263
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         26.78
_reflns_number_total             404
_reflns_number_gt                340
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0853P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(5)
_refine_ls_number_reflns         404
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1744(14) 0.3989(5) 0.4355(14) 0.034(2) Uiso 1 1 d . . .
H1 H 0.2649 0.3871 0.4838 0.041 Uiso 1 1 calc R . .
C2 C 0.0813(13) 0.3261(5) 0.5512(16) 0.020(2) Uiso 1 1 d . . .
H2 H 0.0971 0.3230 0.7472 0.024 Uiso 1 1 calc R . .
C3 C -0.0601(14) 0.3489(6) 0.5140(16) 0.026(2) Uiso 1 1 d . . .
H3 H -0.0838 0.3459 0.3215 0.031 Uiso 1 1 calc R . .
C4 C -0.0881(14) 0.4410(5) 0.6269(15) 0.023(2) Uiso 1 1 d . . .
H4 H -0.0741 0.4411 0.8237 0.027 Uiso 1 1 calc R . .
C5 C 0.0043(12) 0.5127(5) 0.4875(13) 0.017(2) Uiso 1 1 d . . .
H5 H -0.0098 0.5129 0.2907 0.020 Uiso 1 1 calc R . .
C6 C -0.0171(11) 0.6058(5) 0.6001(13) 0.0192(19) Uiso 1 1 d . . .
H6 H -0.1080 0.6216 0.5895 0.023 Uiso 1 1 calc R . .
H7 H 0.0095 0.6082 0.7888 0.023 Uiso 1 1 calc R . .
O1 O 0.1544(9) 0.3980(4) 0.1489(9) 0.0397(19) Uiso 1 1 d . . .
H8 H 0.1722 0.4476 0.0858 0.060 Uiso 1 1 calc R . .
O2 O 0.1136(9) 0.2398(4) 0.4411(10) 0.0407(19) Uiso 1 1 d . . .
H9 H 0.0596 0.2254 0.3271 0.061 Uiso 1 1 calc R . .
O3 O -0.1327(11) 0.2839(4) 0.6678(10) 0.0463(19) Uiso 1 1 d . . .
H10 H -0.2101 0.2950 0.6552 0.069 Uiso 1 1 calc R . .
O4 O -0.2156(9) 0.4636(4) 0.5704(11) 0.0335(18) Uiso 1 1 d . . .
H11 H -0.2335 0.5114 0.6451 0.050 Uiso 1 1 calc R . .
O5 O 0.1287(9) 0.4834(3) 0.5446(9) 0.0272(17) Uiso 1 1 d . . .
O6 O 0.0576(10) 0.6663(4) 0.4430(10) 0.0375(17) Uiso 1 1 d . . .
H12 H 0.0455 0.7179 0.4969 0.056 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.427(8) . ?
C1 O5 1.444(10) . ?
C1 C2 1.555(15) . ?
C2 O2 1.432(9) . ?
C2 C3 1.511(18) . ?
C3 O3 1.438(11) . ?
C3 C4 1.505(11) . ?
C4 O4 1.388(15) . ?
C4 C5 1.587(14) . ?
C5 O5 1.386(13) . ?
C5 C6 1.506(10) . ?
C6 O6 1.415(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O5 109.2(7) . . ?
O1 C1 C2 105.4(8) . . ?
O5 C1 C2 105.4(9) . . ?
O2 C2 C3 112.3(8) . . ?
O2 C2 C1 109.9(9) . . ?
C3 C2 C1 113.5(7) . . ?
O3 C3 C4 108.4(8) . . ?
O3 C3 C2 106.9(7) . . ?
C4 C3 C2 110.2(9) . . ?
O4 C4 C3 109.2(9) . . ?
O4 C4 C5 108.8(6) . . ?
C3 C4 C5 109.5(8) . . ?
O5 C5 C6 110.5(8) . . ?
O5 C5 C4 105.1(7) . . ?
C6 C5 C4 111.6(8) . . ?
O6 C6 C5 107.6(7) . . ?
C5 O5 C1 120.1(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 61.0(10) . . . . ?
O5 C1 C2 O2 176.4(8) . . . . ?
O1 C1 C2 C3 -65.7(11) . . . . ?
O5 C1 C2 C3 49.7(8) . . . . ?
O2 C2 C3 O3 63.8(9) . . . . ?
C1 C2 C3 O3 -170.8(5) . . . . ?
O2 C2 C3 C4 -178.6(5) . . . . ?
C1 C2 C3 C4 -53.2(9) . . . . ?
O3 C3 C4 O4 -68.3(9) . . . . ?
C2 C3 C4 O4 175.0(7) . . . . ?
O3 C3 C4 C5 172.6(8) . . . . ?
C2 C3 C4 C5 55.9(10) . . . . ?
O4 C4 C5 O5 -177.8(6) . . . . ?
C3 C4 C5 O5 -58.4(8) . . . . ?
O4 C4 C5 C6 62.4(9) . . . . ?
C3 C4 C5 C6 -178.2(8) . . . . ?
O5 C5 C6 O6 70.3(9) . . . . ?
C4 C5 C6 O6 -173.2(7) . . . . ?
C6 C5 O5 C1 -174.6(6) . . . . ?
C4 C5 O5 C1 64.8(8) . . . . ?
O1 C1 O5 C5 52.6(12) . . . . ?
C2 C1 O5 C5 -60.2(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.250
_diffrn_reflns_theta_full        26.78
_diffrn_measured_fraction_theta_full 0.250
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.055
_exptl_crystal_recrystallization_method 
'in-situ high-pressure crystallization technique'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu2_0.88GPa
_database_code_depnum_ccdc_archive 'CCDC 1033995'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase I 
;
_chemical_name_common            'α-D-glucose, Phase I'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.260(2)
_cell_length_b                   14.837(3)
_cell_length_c                   4.8169(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     733.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2863
_cell_measurement_theta_min      4.20
_cell_measurement_theta_max      26.80

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA 

_exptl_special_details           
; 
  Data were collected at room temperature and pressure of 0.88(2) GPa
 (880000 kPa) with the crystal obtained at ambient pressure and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         880000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1752
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         4.20
_diffrn_reflns_theta_max         26.80
_reflns_number_total             484
_reflns_number_gt                394
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0421P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(4)
_refine_ls_number_reflns         484
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1675(5) 0.3947(5) 0.4440(13) 0.0264(7) Uiso 1 1 d . . .
H1 H 0.2575 0.3807 0.4959 0.032 Uiso 1 1 calc R . .
C2 C 0.0806(5) 0.3227(5) 0.5566(13) 0.0264(7) Uiso 1 1 d . . .
H2 H 0.0970 0.3195 0.7568 0.032 Uiso 1 1 calc R . .
C3 C -0.0617(5) 0.3475(5) 0.5204(12) 0.0264(7) Uiso 1 1 d . . .
H3 H -0.0852 0.3444 0.3234 0.032 Uiso 1 1 calc R . .
C4 C -0.0894(5) 0.4408(5) 0.6299(14) 0.0264(7) Uiso 1 1 d . . .
H4 H -0.0756 0.4420 0.8311 0.032 Uiso 1 1 calc R . .
C5 C 0.0016(5) 0.5111(5) 0.4885(13) 0.0264(7) Uiso 1 1 d . . .
H5 H -0.0131 0.5114 0.2875 0.032 Uiso 1 1 calc R . .
C6 C -0.0197(5) 0.6028(4) 0.6046(13) 0.0264(7) Uiso 1 1 d . . .
H6 H -0.1115 0.6183 0.5979 0.032 Uiso 1 1 calc R . .
H7 H 0.0091 0.6053 0.7963 0.032 Uiso 1 1 calc R . .
O1 O 0.1586(3) 0.3959(3) 0.1480(9) 0.0374(13) Uiso 1 1 d . . .
H8 H 0.1769 0.4463 0.0905 0.056 Uiso 1 1 calc R . .
O2 O 0.1134(3) 0.2352(3) 0.4427(9) 0.0394(13) Uiso 1 1 d . . .
H9 H 0.0586 0.2206 0.3272 0.059 Uiso 1 1 calc R . .
O3 O -0.1335(3) 0.2813(3) 0.6725(8) 0.0333(12) Uiso 1 1 d . . .
H10 H -0.2117 0.2921 0.6607 0.050 Uiso 1 1 calc R . .
O4 O -0.2199(3) 0.4600(3) 0.5714(10) 0.0304(11) Uiso 1 1 d . . .
H11 H -0.2402 0.5079 0.6446 0.046 Uiso 1 1 calc R . .
O5 O 0.1356(3) 0.4833(2) 0.5491(8) 0.0169(10) Uiso 1 1 d . . .
O6 O 0.0554(3) 0.6649(3) 0.4361(9) 0.0377(12) Uiso 1 1 d . . .
H12 H 0.0431 0.7166 0.4905 0.057 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.429(6) . ?
C1 O5 1.446(7) . ?
C1 C2 1.493(9) . ?
C2 O2 1.449(7) . ?
C2 C3 1.516(7) . ?
C3 O3 1.431(7) . ?
C3 C4 1.508(9) . ?
C4 O4 1.397(7) . ?
C4 C5 1.556(8) . ?
C5 O5 1.464(6) . ?
C5 C6 1.488(9) . ?
C6 O6 1.450(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O5 108.9(4) . . ?
O1 C1 C2 109.5(5) . . ?
O5 C1 C2 112.8(5) . . ?
O2 C2 C1 111.4(5) . . ?
O2 C2 C3 113.5(5) . . ?
C1 C2 C3 111.0(5) . . ?
O3 C3 C4 110.8(5) . . ?
O3 C3 C2 105.7(5) . . ?
C4 C3 C2 111.4(5) . . ?
O4 C4 C3 107.3(5) . . ?
O4 C4 C5 110.5(5) . . ?
C3 C4 C5 110.4(5) . . ?
O5 C5 C6 108.7(5) . . ?
O5 C5 C4 106.7(5) . . ?
C6 C5 C4 111.1(5) . . ?
O6 C6 C5 107.0(5) . . ?
C1 O5 C5 113.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 57.3(6) . . . . ?
O5 C1 C2 O2 178.8(4) . . . . ?
O1 C1 C2 C3 -70.2(7) . . . . ?
O5 C1 C2 C3 51.3(7) . . . . ?
O2 C2 C3 O3 62.4(7) . . . . ?
C1 C2 C3 O3 -171.3(5) . . . . ?
O2 C2 C3 C4 -177.3(5) . . . . ?
C1 C2 C3 C4 -50.9(7) . . . . ?
O3 C3 C4 O4 -66.5(6) . . . . ?
C2 C3 C4 O4 176.2(5) . . . . ?
O3 C3 C4 C5 173.0(4) . . . . ?
C2 C3 C4 C5 55.7(7) . . . . ?
O4 C4 C5 O5 -177.3(5) . . . . ?
C3 C4 C5 O5 -58.8(6) . . . . ?
O4 C4 C5 C6 64.4(7) . . . . ?
C3 C4 C5 C6 -177.1(5) . . . . ?
O5 C5 C6 O6 70.5(6) . . . . ?
C4 C5 C6 O6 -172.4(4) . . . . ?
O1 C1 O5 C5 63.2(6) . . . . ?
C2 C1 O5 C5 -58.6(6) . . . . ?
C6 C5 O5 C1 -179.7(5) . . . . ?
C4 C5 O5 C1 60.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.313
_diffrn_reflns_theta_full        26.80
_diffrn_measured_fraction_theta_full 0.313
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.046
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu3_1.12GPa
_database_code_depnum_ccdc_archive 'CCDC 1033996'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase I   
;
_chemical_name_common            'α-D-glucose, Phase I'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.220(2)
_cell_length_b                   14.832(3)
_cell_length_c                   4.7689(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     722.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2708
_cell_measurement_theta_min      3.99
_cell_measurement_theta_max      26.94

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA  
_exptl_special_details           
; 
  Data were collected at room temperature and pressure of 1.12(2) GPa
 (1120000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         1120000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1930
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.99
_diffrn_reflns_theta_max         26.94
_reflns_number_total             549
_reflns_number_gt                426
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter rati
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0999P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(4)
_refine_ls_number_reflns         549
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1704(6) 0.3962(5) 0.4463(14) 0.0361(15) Uiso 1 1 d . . .
H1 H 0.2609 0.3824 0.4990 0.043 Uiso 1 1 calc R . .
C2 C 0.0811(5) 0.3228(5) 0.5565(14) 0.0356(16) Uiso 1 1 d . . .
H2 H 0.0966 0.3198 0.7591 0.043 Uiso 1 1 calc R . .
C3 C -0.0604(5) 0.3466(5) 0.5213(13) 0.0323(15) Uiso 1 1 d . . .
H3 H -0.0840 0.3435 0.3223 0.039 Uiso 1 1 calc R . .
C4 C -0.0877(4) 0.4397(5) 0.6314(13) 0.0245(14) Uiso 1 1 d . . .
H4 H -0.0720 0.4412 0.8340 0.029 Uiso 1 1 calc R . .
C5 C 0.0033(5) 0.5071(5) 0.4848(13) 0.0351(18) Uiso 1 1 d . . .
H5 H -0.0108 0.5063 0.2815 0.042 Uiso 1 1 calc R . .
C6 C -0.0183(5) 0.6019(5) 0.6037(15) 0.0383(16) Uiso 1 1 d . . .
H6 H -0.1105 0.6172 0.5974 0.046 Uiso 1 1 calc R . .
H7 H 0.0104 0.6043 0.7974 0.046 Uiso 1 1 calc R . .
O1 O 0.1594(4) 0.3960(4) 0.1504(11) 0.0539(13) Uiso 1 1 d . . .
H8 H 0.1775 0.4462 0.0895 0.081 Uiso 1 1 calc R . .
O2 O 0.1144(4) 0.2372(4) 0.4492(11) 0.0536(15) Uiso 1 1 d . . .
H9 H 0.0599 0.2217 0.3325 0.080 Uiso 1 1 calc R . .
O3 O -0.1348(4) 0.2808(3) 0.6765(10) 0.0444(12) Uiso 1 1 d . . .
H10 H -0.2130 0.2924 0.6632 0.067 Uiso 1 1 calc R . .
O4 O -0.2206(3) 0.4597(3) 0.5762(11) 0.0425(13) Uiso 1 1 d . . .
H11 H -0.2400 0.5077 0.6504 0.064 Uiso 1 1 calc R . .
O5 O 0.1361(3) 0.4819(3) 0.5523(9) 0.0313(11) Uiso 1 1 d . . .
O6 O 0.0560(4) 0.6652(4) 0.4366(11) 0.0517(13) Uiso 1 1 d . . .
H12 H 0.0428 0.7165 0.4934 0.078 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.416(7) . ?
C1 O5 1.412(8) . ?
C1 C2 1.515(10) . ?
C2 O2 1.411(9) . ?
C2 C3 1.498(8) . ?
C3 O3 1.441(8) . ?
C3 C4 1.503(9) . ?
C4 O4 1.416(6) . ?
C4 C5 1.533(9) . ?
C5 O5 1.444(7) . ?
C5 C6 1.533(10) . ?
C6 O6 1.446(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O5 109.8(5) . . ?
O1 C1 C2 107.3(5) . . ?
O5 C1 C2 111.9(5) . . ?
O2 C2 C3 113.9(5) . . ?
O2 C2 C1 112.1(5) . . ?
C3 C2 C1 111.9(6) . . ?
O3 C3 C4 110.1(5) . . ?
O3 C3 C2 107.0(5) . . ?
C4 C3 C2 110.9(5) . . ?
O4 C4 C3 107.8(5) . . ?
O4 C4 C5 111.1(5) . . ?
C3 C4 C5 109.1(5) . . ?
O5 C5 C6 106.9(5) . . ?
O5 C5 C4 107.4(5) . . ?
C6 C5 C4 110.1(5) . . ?
O6 C6 C5 108.4(5) . . ?
C1 O5 C5 112.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 59.0(6) . . . . ?
O5 C1 C2 O2 179.5(5) . . . . ?
O1 C1 C2 C3 -70.3(7) . . . . ?
O5 C1 C2 C3 50.2(7) . . . . ?
O2 C2 C3 O3 61.8(8) . . . . ?
C1 C2 C3 O3 -169.9(6) . . . . ?
O2 C2 C3 C4 -178.1(5) . . . . ?
C1 C2 C3 C4 -49.8(7) . . . . ?
O3 C3 C4 O4 -65.3(6) . . . . ?
C2 C3 C4 O4 176.6(5) . . . . ?
O3 C3 C4 C5 174.0(4) . . . . ?
C2 C3 C4 C5 55.8(7) . . . . ?
O4 C4 C5 O5 179.9(5) . . . . ?
C3 C4 C5 O5 -61.4(6) . . . . ?
O4 C4 C5 C6 63.9(6) . . . . ?
C3 C4 C5 C6 -177.4(5) . . . . ?
O5 C5 C6 O6 71.0(6) . . . . ?
C4 C5 C6 O6 -172.6(4) . . . . ?
O1 C1 O5 C5 60.5(6) . . . . ?
C2 C1 O5 C5 -58.5(7) . . . . ?
C6 C5 O5 C1 -178.2(5) . . . . ?
C4 C5 O5 C1 63.8(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.358
_diffrn_reflns_theta_full        26.94
_diffrn_measured_fraction_theta_full 0.358
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu4_1.36GPa
_database_code_depnum_ccdc_archive 'CCDC 1033997'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase I  
;
_chemical_name_common            'α-D-glucose, Phase I'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.218(2)
_cell_length_b                   14.823(3)
_cell_length_c                   4.7439(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     718.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2797
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      27.08

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467).  
;

# EXPERIMENTAL DATA

_exptl_special_details           
; 
 Data were collected at room temperature and pressure of 1.36(2) GPa
 (1360000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line.
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         270000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            2098
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         27.08
_reflns_number_total             526
_reflns_number_gt                443
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0843P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -4(4)
_refine_ls_number_reflns         526
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1305
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1697(6) 0.3947(6) 0.4524(17) 0.0335(19) Uiso 1 1 d . . .
H1 H 0.2598 0.3807 0.5083 0.040 Uiso 1 1 calc R . .
C2 C 0.0820(6) 0.3223(5) 0.5592(17) 0.0306(19) Uiso 1 1 d . . .
H2 H 0.0984 0.3180 0.7623 0.037 Uiso 1 1 calc R . .
C3 C -0.0610(5) 0.3458(5) 0.5271(15) 0.0249(17) Uiso 1 1 d . . .
H3 H -0.0846 0.3434 0.3270 0.030 Uiso 1 1 calc R . .
C4 C -0.0886(5) 0.4385(5) 0.6388(17) 0.0153(15) Uiso 1 1 d . . .
H4 H -0.0752 0.4398 0.8434 0.018 Uiso 1 1 calc R . .
C5 C 0.0032(5) 0.5079(5) 0.4938(16) 0.0255(19) Uiso 1 1 d . . .
H5 H -0.0105 0.5064 0.2894 0.031 Uiso 1 1 calc R . .
C6 C -0.0181(6) 0.6034(5) 0.6033(17) 0.0289(18) Uiso 1 1 d . . .
H6 H -0.1103 0.6189 0.5945 0.035 Uiso 1 1 calc R . .
H7 H 0.0103 0.6078 0.7980 0.035 Uiso 1 1 calc R . .
O1 O 0.1623(4) 0.3949(4) 0.1555(12) 0.0386(14) Uiso 1 1 d . . .
H8 H 0.1805 0.4453 0.0960 0.058 Uiso 1 1 calc R . .
O2 O 0.1137(4) 0.2368(3) 0.4453(11) 0.0397(15) Uiso 1 1 d . . .
H9 H 0.0582 0.2224 0.3288 0.060 Uiso 1 1 calc R . .
O3 O -0.1354(4) 0.2793(3) 0.6780(11) 0.0369(13) Uiso 1 1 d . . .
H10 H -0.2136 0.2909 0.6646 0.055 Uiso 1 1 calc R . .
O4 O -0.2203(4) 0.4588(3) 0.5749(12) 0.0310(13) Uiso 1 1 d . . .
H11 H -0.2405 0.5069 0.6485 0.046 Uiso 1 1 calc R . .
O5 O 0.1363(3) 0.4811(3) 0.5584(9) 0.0219(12) Uiso 1 1 d . . .
O6 O 0.0560(4) 0.6635(4) 0.4317(12) 0.0393(14) Uiso 1 1 d . . .
H12 H 0.0441 0.7155 0.4849 0.059 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.410(7) . ?
C1 O5 1.417(9) . ?
C1 C2 1.487(11) . ?
C2 O2 1.415(9) . ?
C2 C3 1.510(8) . ?
C3 O3 1.436(8) . ?
C3 C4 1.500(10) . ?
C4 O4 1.412(7) . ?
C4 C5 1.553(9) . ?
C5 O5 1.449(7) . ?
C5 C6 1.524(10) . ?
C6 O6 1.425(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O5 109.9(5) . . ?
O1 C1 C2 108.0(6) . . ?
O5 C1 C2 112.7(6) . . ?
O2 C2 C1 112.2(6) . . ?
O2 C2 C3 112.9(5) . . ?
C1 C2 C3 112.5(6) . . ?
O3 C3 C4 110.7(6) . . ?
O3 C3 C2 107.7(6) . . ?
C4 C3 C2 110.9(5) . . ?
O4 C4 C3 107.4(5) . . ?
O4 C4 C5 109.8(5) . . ?
C3 C4 C5 109.7(5) . . ?
O5 C5 C6 108.5(5) . . ?
O5 C5 C4 106.9(5) . . ?
C6 C5 C4 112.2(5) . . ?
O6 C6 C5 108.1(6) . . ?
C1 O5 C5 113.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 56.6(7) . . . . ?
O5 C1 C2 O2 178.1(5) . . . . ?
O1 C1 C2 C3 -72.0(8) . . . . ?
O5 C1 C2 C3 49.5(9) . . . . ?
O2 C2 C3 O3 61.3(8) . . . . ?
C1 C2 C3 O3 -170.4(7) . . . . ?
O2 C2 C3 C4 -177.4(6) . . . . ?
C1 C2 C3 C4 -49.1(8) . . . . ?
O3 C3 C4 O4 -66.4(7) . . . . ?
C2 C3 C4 O4 174.0(6) . . . . ?
O3 C3 C4 C5 174.2(5) . . . . ?
C2 C3 C4 C5 54.7(8) . . . . ?
O4 C4 C5 O5 -177.8(6) . . . . ?
C3 C4 C5 O5 -59.9(6) . . . . ?
O4 C4 C5 C6 63.4(7) . . . . ?
C3 C4 C5 C6 -178.8(6) . . . . ?
O5 C5 C6 O6 70.3(7) . . . . ?
C4 C5 C6 O6 -171.8(5) . . . . ?
O1 C1 O5 C5 62.5(7) . . . . ?
C2 C1 O5 C5 -57.9(8) . . . . ?
C6 C5 O5 C1 -176.8(5) . . . . ?
C4 C5 O5 C1 62.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.335
_diffrn_reflns_theta_full        27.08
_diffrn_measured_fraction_theta_full 0.335
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.067
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu5_1.80GPa
_database_code_depnum_ccdc_archive 'CCDC 1033998'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase I   
;
_chemical_name_common            'α-D-glucose, Phase I'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.181(2)
_cell_length_b                   14.808(3)
_cell_length_c                   4.6930(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     707.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2766
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.75

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA 

_exptl_special_details           
; 
 Data were collected at room temperature and pressure of 1.80(2) GPa
 (1800000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line.
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         1800000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1973
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         27.75
_reflns_number_total             494
_reflns_number_gt                407
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0894P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -5(5)
_refine_ls_number_reflns         494
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1712(7) 0.3932(6) 0.4531(19) 0.0269(19) Uiso 1 1 d . . .
H1 H 0.2615 0.3789 0.5098 0.032 Uiso 1 1 calc R . .
C2 C 0.0805(6) 0.3206(6) 0.563(2) 0.030(2) Uiso 1 1 d . . .
H2 H 0.0964 0.3164 0.7681 0.036 Uiso 1 1 calc R . .
C3 C -0.0615(6) 0.3440(6) 0.5284(18) 0.026(2) Uiso 1 1 d . . .
H3 H -0.0852 0.3408 0.3262 0.031 Uiso 1 1 calc R . .
C4 C -0.0893(5) 0.4382(5) 0.639(2) 0.0162(17) Uiso 1 1 d . . .
H4 H -0.0750 0.4402 0.8454 0.019 Uiso 1 1 calc R . .
C5 C 0.0025(6) 0.5069(6) 0.4886(19) 0.0199(19) Uiso 1 1 d . . .
H5 H -0.0105 0.5053 0.2817 0.024 Uiso 1 1 calc R . .
C6 C -0.0209(6) 0.6024(6) 0.604(2) 0.027(2) Uiso 1 1 d . . .
H6 H -0.1134 0.6176 0.5946 0.032 Uiso 1 1 calc R . .
H7 H 0.0074 0.6064 0.8014 0.032 Uiso 1 1 calc R . .
O1 O 0.1626(4) 0.3926(4) 0.1541(13) 0.0308(15) Uiso 1 1 d . . .
H8 H 0.1807 0.4429 0.0924 0.046 Uiso 1 1 calc R . .
O2 O 0.1151(4) 0.2350(4) 0.4462(12) 0.0331(16) Uiso 1 1 d . . .
H9 H 0.0599 0.2197 0.3286 0.050 Uiso 1 1 calc R . .
O3 O -0.1353(4) 0.2795(4) 0.6818(13) 0.0306(14) Uiso 1 1 d . . .
H10 H -0.2137 0.2913 0.6680 0.046 Uiso 1 1 calc R . .
O4 O -0.2213(4) 0.4578(4) 0.5770(14) 0.0271(14) Uiso 1 1 d . . .
H11 H -0.2416 0.5060 0.6508 0.041 Uiso 1 1 calc R . .
O5 O 0.1364(4) 0.4804(3) 0.5618(11) 0.0185(13) Uiso 1 1 d . . .
O6 O 0.0553(4) 0.6630(4) 0.4276(13) 0.0349(15) Uiso 1 1 d . . .
H12 H 0.0437 0.7151 0.4805 0.052 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.406(8) . ?
C1 O5 1.433(9) . ?
C1 C2 1.507(12) . ?
C2 O2 1.425(10) . ?
C2 C3 1.495(10) . ?
C3 O3 1.413(9) . ?
C3 C4 1.514(11) . ?
C4 O4 1.406(7) . ?
C4 C5 1.552(10) . ?
C5 O5 1.459(7) . ?
C5 C6 1.533(11) . ?
C6 O6 1.448(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O5 110.2(6) . . ?
O1 C1 C2 107.3(7) . . ?
O5 C1 C2 111.7(6) . . ?
O2 C2 C1 110.6(7) . . ?
O2 C2 C3 113.9(6) . . ?
C1 C2 C3 113.0(7) . . ?
O3 C3 C2 107.6(6) . . ?
O3 C3 C4 110.4(7) . . ?
C2 C3 C4 110.9(6) . . ?
O4 C4 C3 107.3(6) . . ?
O4 C4 C5 110.3(6) . . ?
C3 C4 C5 109.6(6) . . ?
O5 C5 C6 108.1(6) . . ?
O5 C5 C4 106.2(5) . . ?
C6 C5 C4 110.5(6) . . ?
O6 C6 C5 106.6(6) . . ?
C1 O5 C5 113.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 57.8(7) . . . . ?
O5 C1 C2 O2 178.6(6) . . . . ?
O1 C1 C2 C3 -71.2(8) . . . . ?
O5 C1 C2 C3 49.6(9) . . . . ?
O2 C2 C3 O3 62.9(10) . . . . ?
C1 C2 C3 O3 -169.8(8) . . . . ?
O2 C2 C3 C4 -176.2(7) . . . . ?
C1 C2 C3 C4 -48.9(9) . . . . ?
O3 C3 C4 O4 -65.8(9) . . . . ?
C2 C3 C4 O4 175.0(7) . . . . ?
O3 C3 C4 C5 174.5(5) . . . . ?
C2 C3 C4 C5 55.3(9) . . . . ?
O4 C4 C5 O5 -179.2(7) . . . . ?
C3 C4 C5 O5 -61.3(7) . . . . ?
O4 C4 C5 C6 63.9(8) . . . . ?
C3 C4 C5 C6 -178.2(6) . . . . ?
O5 C5 C6 O6 71.6(7) . . . . ?
C4 C5 C6 O6 -172.6(6) . . . . ?
O1 C1 O5 C5 60.4(7) . . . . ?
C2 C1 O5 C5 -58.7(9) . . . . ?
C6 C5 O5 C1 -177.5(5) . . . . ?
C4 C5 O5 C1 63.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.297
_diffrn_reflns_theta_full        27.75
_diffrn_measured_fraction_theta_full 0.297
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.062
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu6_2.60GPa
_database_code_depnum_ccdc_archive 'CCDC 1033999'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
# CHEMICAL DATA

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase I   
;
_chemical_name_common            'α-D-glucose, Phase I'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA 

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.110(2)
_cell_length_b                   14.808(3)
_cell_length_c                   4.5801(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     685.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2289
_cell_measurement_theta_min      4.60
_cell_measurement_theta_max      25.74

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA 
_exptl_special_details           
; 
 Data were collected at room temperature and pressure of 2.60(2) GPa
 (2600000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         2600000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1626
_diffrn_reflns_av_R_equivalents  0.1322
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         4.60
_diffrn_reflns_theta_max         25.74
_reflns_number_total             279
_reflns_number_gt                191
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 


The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0163P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -5(5)
_refine_ls_number_reflns         279
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0688
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.171(3) 0.3953(5) 0.4702(11) 0.028(2) Uiso 1 1 d . . .
H1 H 0.2588 0.3799 0.5461 0.034 Uiso 1 1 calc R . .
C2 C 0.070(3) 0.3205(5) 0.5652(16) 0.023(3) Uiso 1 1 d . . .
H2 H 0.0810 0.3163 0.7773 0.028 Uiso 1 1 calc R . .
C3 C -0.051(4) 0.3456(6) 0.5316(18) 0.037(3) Uiso 1 1 d . . .
H3 H -0.0718 0.3415 0.3228 0.045 Uiso 1 1 calc R . .
C4 C -0.094(4) 0.4369(6) 0.633(2) 0.038(3) Uiso 1 1 d . . .
H4 H -0.0809 0.4395 0.8449 0.045 Uiso 1 1 calc R . .
C5 C -0.004(3) 0.5080(4) 0.4937(17) 0.033(3) Uiso 1 1 d . . .
H5 H -0.0146 0.5069 0.2811 0.040 Uiso 1 1 calc R . .
C6 C -0.036(2) 0.5997(4) 0.6065(12) 0.029(2) Uiso 1 1 d . . .
H7 H -0.0188 0.6044 0.8143 0.035 Uiso 1 1 calc R . .
H6 H -0.1275 0.6155 0.5682 0.035 Uiso 1 1 calc R . .
O1 O 0.1746(19) 0.3938(3) 0.1597(9) 0.0382(15) Uiso 1 1 d . . .
H8 H 0.1928 0.4443 0.0985 0.057 Uiso 1 1 calc R . .
O2 O 0.118(2) 0.2352(3) 0.4570(8) 0.0439(15) Uiso 1 1 d . . .
H9 H 0.0668 0.2152 0.3350 0.066 Uiso 1 1 calc R . .
O3 O -0.139(2) 0.2766(3) 0.6893(8) 0.0503(18) Uiso 1 1 d . . .
H10 H -0.2165 0.2907 0.6705 0.075 Uiso 1 1 calc R . .
O4 O -0.220(2) 0.4546(4) 0.5783(12) 0.039(2) Uiso 1 1 d . . .
H11 H -0.2398 0.5030 0.6527 0.059 Uiso 1 1 calc R . .
O5 O 0.1349(19) 0.4795(3) 0.5728(9) 0.0268(16) Uiso 1 1 d . . .
O6 O 0.0608(15) 0.6591(3) 0.4262(8) 0.0422(16) Uiso 1 1 d . . .
H12 H 0.0520 0.7122 0.4739 0.063 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O5 1.382(12) . ?
C1 O1 1.423(6) . ?
C1 C2 1.57(3) . ?
C2 C3 1.29(6) . ?
C2 O2 1.443(11) . ?
C3 C4 1.492(15) . ?
C3 O3 1.53(3) . ?
C4 O4 1.32(5) . ?
C4 C5 1.53(4) . ?
C5 C6 1.488(9) . ?
C5 O5 1.51(3) . ?
C6 O6 1.554(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 C1 O1 111.1(7) . . ?
O5 C1 C2 111.8(15) . . ?
O1 C1 C2 106.5(11) . . ?
C3 C2 O2 122.2(18) . . ?
C3 C2 C1 112.6(12) . . ?
O2 C2 C1 107.5(15) . . ?
C2 C3 C4 120(2) . . ?
C2 C3 O3 107.4(11) . . ?
C4 C3 O3 107.0(18) . . ?
O4 C4 C3 113(2) . . ?
O4 C4 C5 110.8(12) . . ?
C3 C4 C5 109(2) . . ?
C6 C5 O5 112.0(14) . . ?
C6 C5 C4 110.7(15) . . ?
O5 C5 C4 105.0(15) . . ?
C5 C6 O6 101.2(11) . . ?
C1 O5 C5 114.6(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 C1 C2 C3 44.5(11) . . . . ?
O1 C1 C2 C3 -77.0(16) . . . . ?
O5 C1 C2 O2 -178.0(11) . . . . ?
O1 C1 C2 O2 60.5(16) . . . . ?
O2 C2 C3 C4 -176.4(7) . . . . ?
C1 C2 C3 C4 -46.1(14) . . . . ?
O2 C2 C3 O3 61.4(12) . . . . ?
C1 C2 C3 O3 -168.2(4) . . . . ?
C2 C3 C4 O4 178.4(16) . . . . ?
O3 C3 C4 O4 -59.3(16) . . . . ?
C2 C3 C4 C5 54(2) . . . . ?
O3 C3 C4 C5 176.8(19) . . . . ?
O4 C4 C5 C6 58.9(13) . . . . ?
C3 C4 C5 C6 -175.7(16) . . . . ?
O4 C4 C5 O5 -180.0(8) . . . . ?
C3 C4 C5 O5 -54.6(16) . . . . ?
O5 C5 C6 O6 65.8(12) . . . . ?
C4 C5 C6 O6 -177.3(19) . . . . ?
O1 C1 O5 C5 65(2) . . . . ?
C2 C1 O5 C5 -54.0(13) . . . . ?
C6 C5 O5 C1 -179.2(7) . . . . ?
C4 C5 O5 C1 60.6(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.235
_diffrn_reflns_theta_full        25.74
_diffrn_measured_fraction_theta_full 0.235
_refine_diff_density_max         0.104
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.028
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu7_3.21GPa
_database_code_depnum_ccdc_archive 'CCDC 1034000'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase I   
;
_chemical_name_common            'α-D-glucose, Phase I'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.060(2)
_cell_length_b                   14.798(3)
_cell_length_c                   4.5370(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     675.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2269
_cell_measurement_theta_min      4.60
_cell_measurement_theta_max      25.56

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA  

_exptl_special_details           
; 
 Data were collected at room temperature and pressure of 3.21(2) GPa
 (3210000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         3210000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1566
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_sigmaI/netI    0.1224
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         4.60
_diffrn_reflns_theta_max         25.56
_reflns_number_total             242
_reflns_number_gt                159
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA 

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0413P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   4(8)
_refine_ls_number_reflns         242
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.174(4) 0.3926(7) 0.4783(17) 0.0281(14) Uiso 1 1 d . . .
H1 H 0.2624 0.3800 0.5596 0.034 Uiso 1 1 calc R . .
C2 C 0.086(5) 0.3198(6) 0.569(2) 0.0281(14) Uiso 1 1 d . . .
H2 H 0.1005 0.3154 0.7824 0.034 Uiso 1 1 calc R . .
C3 C -0.068(4) 0.3439(7) 0.541(2) 0.0281(14) Uiso 1 1 d . . .
H3 H -0.0933 0.3398 0.3323 0.034 Uiso 1 1 calc R . .
C4 C -0.089(6) 0.4363(7) 0.637(3) 0.0281(14) Uiso 1 1 d . . .
H4 H -0.0747 0.4401 0.8506 0.034 Uiso 1 1 calc R . .
C5 C -0.021(5) 0.5059(6) 0.500(2) 0.0281(14) Uiso 1 1 d . . .
H5 H -0.0349 0.5029 0.2868 0.034 Uiso 1 1 calc R . .
C6 C -0.046(5) 0.5968(5) 0.6042(18) 0.0281(14) Uiso 1 1 d . . .
H7 H -0.0285 0.6015 0.8140 0.034 Uiso 1 1 calc R . .
H6 H -0.1373 0.6142 0.5670 0.034 Uiso 1 1 calc R . .
O1 O 0.185(3) 0.3914(4) 0.1629(13) 0.035(2) Uiso 1 1 d . . .
H8 H 0.2030 0.4423 0.1035 0.052 Uiso 1 1 calc R . .
O2 O 0.128(4) 0.2358(4) 0.4618(14) 0.051(2) Uiso 1 1 d . . .
H9 H 0.0743 0.2173 0.3400 0.076 Uiso 1 1 calc R . .
O3 O -0.137(3) 0.2755(4) 0.6963(12) 0.049(3) Uiso 1 1 d . . .
H10 H -0.2168 0.2849 0.6876 0.073 Uiso 1 1 calc R . .
O4 O -0.218(3) 0.4523(6) 0.5754(17) 0.041(3) Uiso 1 1 d . . .
H11 H -0.2407 0.5008 0.6479 0.062 Uiso 1 1 calc R . .
O5 O 0.134(3) 0.4784(4) 0.5799(13) 0.031(2) Uiso 1 1 d . . .
O6 O 0.055(2) 0.6600(4) 0.4198(12) 0.037(2) Uiso 1 1 d . . .
H12 H 0.0457 0.7128 0.4697 0.056 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O5 1.409(18) . ?
C1 O1 1.435(11) . ?
C1 C2 1.45(4) . ?
C2 O2 1.400(16) . ?
C2 C3 1.60(8) . ?
C3 O3 1.41(3) . ?
C3 C4 1.451(15) . ?
C4 O4 1.36(8) . ?
C4 C5 1.38(4) . ?
C5 C6 1.447(13) . ?
C5 O5 1.65(5) . ?
C6 O6 1.62(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 C1 O1 111.0(9) . . ?
O5 C1 C2 114(2) . . ?
O1 C1 C2 108.7(15) . . ?
O2 C2 C1 112(2) . . ?
O2 C2 C3 118(2) . . ?
C1 C2 C3 113.8(15) . . ?
O3 C3 C4 117(3) . . ?
O3 C3 C2 105.8(15) . . ?
C4 C3 C2 109(3) . . ?
O4 C4 C3 104(3) . . ?
O4 C4 C5 105(2) . . ?
C3 C4 C5 120(3) . . ?
C6 C5 C4 118(2) . . ?
C6 C5 O5 109(2) . . ?
C4 C5 O5 101(3) . . ?
C5 C6 O6 105(2) . . ?
C1 O5 C5 114.7(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 C1 C2 O2 179.4(17) . . . . ?
O1 C1 C2 O2 55(2) . . . . ?
O5 C1 C2 C3 43.1(17) . . . . ?
O1 C1 C2 C3 -81(2) . . . . ?
O2 C2 C3 O3 58.9(14) . . . . ?
C1 C2 C3 O3 -167.3(6) . . . . ?
O2 C2 C3 C4 -174.4(8) . . . . ?
C1 C2 C3 C4 -40.7(15) . . . . ?
O3 C3 C4 O4 -66(3) . . . . ?
C2 C3 C4 O4 173.9(17) . . . . ?
O3 C3 C4 C5 178(4) . . . . ?
C2 C3 C4 C5 58(4) . . . . ?
O4 C4 C5 C6 64(3) . . . . ?
C3 C4 C5 C6 180(3) . . . . ?
O4 C4 C5 O5 -178.3(11) . . . . ?
C3 C4 C5 O5 -63(3) . . . . ?
C4 C5 C6 O6 176(3) . . . . ?
O5 C5 C6 O6 62.4(18) . . . . ?
O1 C1 O5 C5 70(3) . . . . ?
C2 C1 O5 C5 -53.1(18) . . . . ?
C6 C5 O5 C1 -177.2(11) . . . . ?
C4 C5 O5 C1 58.8(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.211
_diffrn_reflns_theta_full        25.56
_diffrn_measured_fraction_theta_full 0.211
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.126
_refine_diff_density_rms         0.036
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu8_4.00GPa
_database_code_depnum_ccdc_archive 'CCDC 1034001'
_audit_update_record             
;
2014-11-17 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase I   
;
_chemical_name_common            'α-D-glucose, Phase I'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.050(2)
_cell_length_b                   14.807(3)
_cell_length_c                   4.4206(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     657.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2212
_cell_measurement_theta_min      4.60
_cell_measurement_theta_max      25.83

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA  
_exptl_special_details           
; 
  Data were collected at room temperature and pressure of 4.00(2) GPa
 (4000000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line.
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         4000000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1532
_diffrn_reflns_av_R_equivalents  0.1358
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         4.60
_diffrn_reflns_theta_max         25.83
_reflns_number_total             204
_reflns_number_gt                148
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0482P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   5(10)
_refine_ls_number_reflns         204
_refine_ls_number_parameters     44
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.175(3) 0.3932(7) 0.4891(18) 0.0263(15) Uiso 1 1 d D . .
H1 H 0.2644 0.3824 0.5678 0.032 Uiso 1 1 calc R . .
C2 C 0.086(3) 0.3190(7) 0.586(3) 0.0263(15) Uiso 1 1 d D . .
H2 H 0.0983 0.3157 0.8061 0.032 Uiso 1 1 calc R . .
C3 C -0.056(3) 0.3390(7) 0.546(3) 0.0263(15) Uiso 1 1 d D . .
H3 H -0.0768 0.3337 0.3296 0.032 Uiso 1 1 calc R . .
C4 C -0.080(4) 0.4324(6) 0.637(3) 0.0263(15) Uiso 1 1 d D . .
H4 H -0.0678 0.4373 0.8562 0.032 Uiso 1 1 calc R . .
C5 C -0.006(3) 0.5025(7) 0.493(3) 0.0263(15) Uiso 1 1 d D . .
H5 H -0.0130 0.4992 0.2722 0.032 Uiso 1 1 calc R . .
C6 C -0.023(5) 0.5969(5) 0.606(2) 0.0263(15) Uiso 1 1 d . . .
H6 H -0.1159 0.6135 0.6016 0.032 Uiso 1 1 calc R . .
H7 H 0.0085 0.6011 0.8129 0.032 Uiso 1 1 calc R . .
O1 O 0.177(3) 0.3893(5) 0.1767(14) 0.032(2) Uiso 1 1 d . . .
H8 H 0.1953 0.4394 0.1087 0.048 Uiso 1 1 calc R . .
O2 O 0.140(5) 0.2351(5) 0.4739(14) 0.042(3) Uiso 1 1 d . . .
H9 H 0.0891 0.2134 0.3489 0.064 Uiso 1 1 calc R . .
O3 O -0.131(3) 0.2741(4) 0.7014(13) 0.046(3) Uiso 1 1 d . . .
H10 H -0.2106 0.2861 0.6856 0.070 Uiso 1 1 calc R . .
O4 O -0.219(3) 0.4504(5) 0.5651(16) 0.037(3) Uiso 1 1 d . . .
H11 H -0.2409 0.4990 0.6385 0.056 Uiso 1 1 calc R . .
O5 O 0.127(3) 0.4798(4) 0.5975(14) 0.028(3) Uiso 1 1 d D . .
O6 O 0.053(3) 0.6578(4) 0.4163(13) 0.033(3) Uiso 1 1 d . . .
H12 H 0.0402 0.7100 0.4718 0.050 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.383(10) . ?
C1 C2 1.475(18) . ?
C1 O5 1.449(14) . ?
C2 O2 1.44(2) . ?
C2 C3 1.47(2) . ?
C3 O3 1.40(3) . ?
C3 C4 1.461(5) . ?
C4 O4 1.46(5) . ?
C4 C5 1.43(2) . ?
C5 O5 1.46(2) . ?
C5 C6 1.493(13) . ?
C6 O6 1.45(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 105.8(14) . . ?
O1 C1 O5 111.9(11) . . ?
C2 C1 O5 111.4(16) . . ?
C1 C2 O2 108.3(18) . . ?
C1 C2 C3 113.6(13) . . ?
O2 C2 C3 120(2) . . ?
O3 C3 C4 115.1(18) . . ?
O3 C3 C2 109.0(16) . . ?
C4 C3 C2 108(2) . . ?
O4 C4 C5 105.7(15) . . ?
O4 C4 C3 106(2) . . ?
C5 C4 C3 118.7(19) . . ?
C4 C5 O5 99.8(17) . . ?
C4 C5 C6 118.3(16) . . ?
O5 C5 C6 102(2) . . ?
O6 C6 C5 109.4(18) . . ?
C5 O5 C1 113.7(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 59(2) . . . . ?
O5 C1 C2 O2 -179.3(14) . . . . ?
O1 C1 C2 C3 -77(2) . . . . ?
O5 C1 C2 C3 45.2(16) . . . . ?
C1 C2 C3 O3 -167.5(7) . . . . ?
O2 C2 C3 O3 62.5(15) . . . . ?
C1 C2 C3 C4 -41.5(15) . . . . ?
O2 C2 C3 C4 -171.5(8) . . . . ?
O3 C3 C4 O4 -63(2) . . . . ?
C2 C3 C4 O4 174.9(13) . . . . ?
O3 C3 C4 C5 179(2) . . . . ?
C2 C3 C4 C5 57(2) . . . . ?
O4 C4 C5 O5 176.6(10) . . . . ?
C3 C4 C5 O5 -65(2) . . . . ?
O4 C4 C5 C6 67(2) . . . . ?
C3 C4 C5 C6 -175(3) . . . . ?
C4 C5 C6 O6 -176(3) . . . . ?
O5 C5 C6 O6 76(2) . . . . ?
C4 C5 O5 C1 64.2(11) . . . . ?
C6 C5 O5 C1 -173.8(12) . . . . ?
O1 C1 O5 C5 59(2) . . . . ?
C2 C1 O5 C5 -59.3(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.182
_diffrn_reflns_theta_full        25.83
_diffrn_measured_fraction_theta_full 0.182
_refine_diff_density_max         0.115
_refine_diff_density_min         -0.093
_refine_diff_density_rms         0.030
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu9_4.20GPa
_database_code_depnum_ccdc_archive 'CCDC 1034002'
_audit_update_record             
;
2014-11-17 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase I   
;
_chemical_name_common            'α-D-glucose, Phase I'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.040(2)
_cell_length_b                   14.796(3)
_cell_length_c                   4.3879(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     651.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1858
_cell_measurement_theta_min      4.85
_cell_measurement_theta_max      26.01

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA  
_exptl_special_details           
; 
  Data were collected at room temperature and pressure of 4.20(2) GPa
 (4200000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         4200000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1173
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         4.85
_diffrn_reflns_theta_max         26.01
_reflns_number_total             153
_reflns_number_gt                116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0222P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   3(10)
_refine_ls_number_reflns         153
_refine_ls_number_parameters     44
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.180(3) 0.3917(7) 0.4988(19) 0.0246(16) Uiso 1 1 d D . .
H1 H 0.2691 0.3799 0.5807 0.030 Uiso 1 1 calc R . .
C2 C 0.090(3) 0.3167(7) 0.582(3) 0.0246(16) Uiso 1 1 d D . .
H2 H 0.1003 0.3134 0.8034 0.030 Uiso 1 1 calc R . .
C3 C -0.051(4) 0.3427(7) 0.546(2) 0.0246(16) Uiso 1 1 d D . .
H3 H -0.0701 0.3377 0.3280 0.030 Uiso 1 1 calc R . .
C4 C -0.087(3) 0.4338(7) 0.633(3) 0.0246(16) Uiso 1 1 d D . .
H4 H -0.0791 0.4380 0.8550 0.030 Uiso 1 1 calc R . .
C5 C 0.002(3) 0.5000(6) 0.503(3) 0.0246(16) Uiso 1 1 d D . .
H5 H -0.0032 0.4972 0.2799 0.030 Uiso 1 1 calc R . .
C6 C -0.018(5) 0.5944(5) 0.605(2) 0.0246(16) Uiso 1 1 d . . .
H7 H 0.0142 0.6005 0.8126 0.030 Uiso 1 1 calc R . .
H6 H -0.1124 0.6082 0.6047 0.030 Uiso 1 1 calc R . .
O1 O 0.184(3) 0.3891(5) 0.1737(14) 0.038(3) Uiso 1 1 d . . .
H8 H 0.2022 0.4395 0.1080 0.056 Uiso 1 1 calc R . .
O2 O 0.155(4) 0.2344(4) 0.4794(14) 0.037(3) Uiso 1 1 d . . .
H9 H 0.1076 0.2093 0.3521 0.055 Uiso 1 1 calc R . .
O3 O -0.138(3) 0.2736(4) 0.7015(12) 0.039(3) Uiso 1 1 d . . .
H10 H -0.2161 0.2874 0.6784 0.058 Uiso 1 1 calc R . .
O4 O -0.218(4) 0.4500(5) 0.5607(16) 0.041(3) Uiso 1 1 d . . .
H11 H -0.2415 0.4985 0.6339 0.061 Uiso 1 1 calc R . .
O5 O 0.134(3) 0.4791(4) 0.6005(14) 0.026(3) Uiso 1 1 d D . .
O6 O 0.050(3) 0.6573(3) 0.4162(13) 0.025(2) Uiso 1 1 d . . .
H12 H 0.0352 0.7088 0.4774 0.038 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.428(10) . ?
C1 C2 1.475(19) . ?
C1 O5 1.442(14) . ?
C2 O2 1.45(3) . ?
C2 C3 1.47(2) . ?
C3 O3 1.51(3) . ?
C3 C4 1.449(6) . ?
C4 C5 1.44(2) . ?
C4 O4 1.37(5) . ?
C5 O5 1.43(2) . ?
C5 C6 1.480(12) . ?
C6 O6 1.42(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 104.1(14) . . ?
O1 C1 O5 110.0(10) . . ?
C2 C1 O5 113.9(16) . . ?
O2 C2 C1 106(2) . . ?
O2 C2 C3 128.0(19) . . ?
C1 C2 C3 111.4(14) . . ?
O3 C3 C4 111.4(18) . . ?
O3 C3 C2 109.4(13) . . ?
C4 C3 C2 117(2) . . ?
C5 C4 C3 111.7(17) . . ?
C5 C4 O4 112.5(14) . . ?
C3 C4 O4 110(2) . . ?
C4 C5 O5 108.1(14) . . ?
C4 C5 C6 116.0(18) . . ?
O5 C5 C6 104(2) . . ?
C5 C6 O6 112.2(18) . . ?
C5 O5 C1 113.3(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 63.6(19) . . . . ?
O5 C1 C2 O2 -176.6(14) . . . . ?
O1 C1 C2 C3 -80(2) . . . . ?
O5 C1 C2 C3 39.9(18) . . . . ?
O2 C2 C3 O3 59.8(19) . . . . ?
C1 C2 C3 O3 -166.6(7) . . . . ?
O2 C2 C3 C4 -172.1(11) . . . . ?
C1 C2 C3 C4 -38.5(16) . . . . ?
O3 C3 C4 C5 175.8(17) . . . . ?
C2 C3 C4 C5 49(2) . . . . ?
O3 C3 C4 O4 -58.4(19) . . . . ?
C2 C3 C4 O4 174.5(13) . . . . ?
C3 C4 C5 O5 -57.5(17) . . . . ?
O4 C4 C5 O5 177.9(11) . . . . ?
C3 C4 C5 C6 -173(2) . . . . ?
O4 C4 C5 C6 62(2) . . . . ?
C4 C5 C6 O6 -166(3) . . . . ?
O5 C5 C6 O6 76(3) . . . . ?
C4 C5 O5 C1 61.8(12) . . . . ?
C6 C5 O5 C1 -174.6(12) . . . . ?
O1 C1 O5 C5 62(2) . . . . ?
C2 C1 O5 C5 -54.1(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.143
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.143
_refine_diff_density_max         0.069
_refine_diff_density_min         -0.069
_refine_diff_density_rms         0.022
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu10_5.15GPa
_database_code_depnum_ccdc_archive 'CCDC 1034003'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase I   
;
_chemical_name_common            'α-D-glucose, Phase I'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.056(2)
_cell_length_b                   14.779(3)
_cell_length_c                   4.2750(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     635.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2193
_cell_measurement_theta_min      4.61
_cell_measurement_theta_max      25.92

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA  

_exptl_special_details           
; 
 Data were collected at room temperature and pressure of 5.15(2) GPa
 (5150000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line.
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         5150000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1805
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_sigmaI/netI    0.1478
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         4.61
_diffrn_reflns_theta_max         25.92
_reflns_number_total             471
_reflns_number_gt                297
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0390P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(6)
_refine_ls_number_reflns         471
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1786(7) 0.3909(5) 0.506(3) 0.021(3) Uiso 1 1 d . . .
H1 H 0.2664 0.3798 0.5979 0.025 Uiso 1 1 calc R . .
C2 C 0.0852(8) 0.3170(4) 0.615(3) 0.023(2) Uiso 1 1 d . . .
H2 H 0.0942 0.3118 0.8423 0.027 Uiso 1 1 calc R . .
C3 C -0.0582(8) 0.3370(4) 0.544(2) 0.018(2) Uiso 1 1 d . . .
H3 H -0.0736 0.3299 0.3192 0.021 Uiso 1 1 calc R . .
C4 C -0.0954(8) 0.4312(4) 0.640(3) 0.022(2) Uiso 1 1 d . . .
H4 H -0.0908 0.4357 0.8683 0.026 Uiso 1 1 calc R . .
C5 C 0.0014(8) 0.5000(4) 0.497(3) 0.018(2) Uiso 1 1 d . . .
H5 H 0.0002 0.4953 0.2681 0.022 Uiso 1 1 calc R . .
C6 C -0.0325(9) 0.5959(4) 0.596(3) 0.030(2) Uiso 1 1 d . . .
H6 H -0.1266 0.6076 0.5669 0.036 Uiso 1 1 calc R . .
H7 H -0.0109 0.6050 0.8151 0.036 Uiso 1 1 calc R . .
O1 O 0.1913(5) 0.3912(3) 0.1912(18) 0.029(2) Uiso 1 1 d . . .
H8 H 0.2095 0.4424 0.1315 0.044 Uiso 1 1 calc R . .
O2 O 0.1268(5) 0.2332(3) 0.4804(14) 0.0223(15) Uiso 1 1 d . . .
H9 H 0.0705 0.2156 0.3557 0.033 Uiso 1 1 calc R . .
O3 O -0.1346(6) 0.2727(3) 0.7067(16) 0.0344(17) Uiso 1 1 d . . .
H10 H -0.2136 0.2855 0.6907 0.052 Uiso 1 1 calc R . .
O4 O -0.2273(5) 0.4493(3) 0.5432(15) 0.0216(17) Uiso 1 1 d . . .
H11 H -0.2513 0.4982 0.6145 0.032 Uiso 1 1 calc R . .
O5 O 0.1315(5) 0.4793(3) 0.6134(13) 0.0174(15) Uiso 1 1 d . . .
O6 O 0.0445(5) 0.6545(3) 0.4051(16) 0.0239(16) Uiso 1 1 d . . .
H12 H 0.0321 0.7071 0.4589 0.036 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.351(12) . ?
C1 O5 1.463(8) . ?
C1 C2 1.514(10) . ?
C2 O2 1.429(8) . ?
C2 C3 1.502(10) . ?
C3 O3 1.405(9) . ?
C3 C4 1.500(8) . ?
C4 O4 1.415(9) . ?
C4 C5 1.535(9) . ?
C5 O5 1.434(8) . ?
C5 C6 1.519(10) . ?
C6 O6 1.420(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O5 109.9(8) . . ?
O1 C1 C2 111.5(8) . . ?
O5 C1 C2 110.3(7) . . ?
O2 C2 C1 108.7(7) . . ?
O2 C2 C3 111.8(7) . . ?
C1 C2 C3 113.1(7) . . ?
O3 C3 C4 110.9(7) . . ?
O3 C3 C2 107.0(6) . . ?
C4 C3 C2 111.5(6) . . ?
O4 C4 C3 109.3(6) . . ?
O4 C4 C5 110.7(7) . . ?
C3 C4 C5 110.4(6) . . ?
O5 C5 C6 107.8(7) . . ?
O5 C5 C4 107.4(6) . . ?
C6 C5 C4 111.4(7) . . ?
O6 C6 C5 106.6(8) . . ?
C5 O5 C1 112.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 52.0(9) . . . . ?
O5 C1 C2 O2 174.4(8) . . . . ?
O1 C1 C2 C3 -72.8(9) . . . . ?
O5 C1 C2 C3 49.6(12) . . . . ?
O2 C2 C3 O3 67.8(9) . . . . ?
C1 C2 C3 O3 -169.2(8) . . . . ?
O2 C2 C3 C4 -170.8(7) . . . . ?
C1 C2 C3 C4 -47.7(12) . . . . ?
O3 C3 C4 O4 -66.0(10) . . . . ?
C2 C3 C4 O4 174.8(8) . . . . ?
O3 C3 C4 C5 172.0(8) . . . . ?
C2 C3 C4 C5 52.8(10) . . . . ?
O4 C4 C5 O5 178.1(8) . . . . ?
C3 C4 C5 O5 -60.9(9) . . . . ?
O4 C4 C5 C6 60.2(10) . . . . ?
C3 C4 C5 C6 -178.7(9) . . . . ?
O5 C5 C6 O6 73.8(11) . . . . ?
C4 C5 C6 O6 -168.6(7) . . . . ?
C6 C5 O5 C1 -174.8(7) . . . . ?
C4 C5 O5 C1 65.0(9) . . . . ?
O1 C1 O5 C5 63.5(8) . . . . ?
C2 C1 O5 C5 -59.9(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.385
_diffrn_reflns_theta_full        25.92
_diffrn_measured_fraction_theta_full 0.385
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.057
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu11_5.23GPa
_database_code_depnum_ccdc_archive 'CCDC 1034004'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase I   
;
_chemical_name_common            'α-D-glucose, Phase I'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.059(2)
_cell_length_b                   14.776(3)
_cell_length_c                   4.2610(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     633.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2145
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      25.82

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA  
_exptl_special_details           
; 
 Data were collected at room temperature and pressure of 5.23(2) GPa
 (5230000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         5230000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1702
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_sigmaI/netI    0.1402
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         4.28
_diffrn_reflns_theta_max         25.82
_reflns_number_total             439
_reflns_number_gt                297
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0570P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -6(7)
_refine_ls_number_reflns         439
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_syMmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1767(9) 0.3900(6) 0.517(4) 0.018(3) Uiso 1 1 d . . .
H1 H 0.2641 0.3788 0.6108 0.022 Uiso 1 1 calc R . .
C2 C 0.0865(9) 0.3178(5) 0.618(3) 0.017(3) Uiso 1 1 d . . .
H2 H 0.0942 0.3117 0.8465 0.020 Uiso 1 1 calc R . .
C3 C -0.0579(9) 0.3369(5) 0.540(3) 0.016(3) Uiso 1 1 d . . .
H3 H -0.0727 0.3304 0.3134 0.019 Uiso 1 1 calc R . .
C4 C -0.0960(8) 0.4312(5) 0.646(4) 0.021(3) Uiso 1 1 d . . .
H4 H -0.0925 0.4342 0.8752 0.025 Uiso 1 1 calc R . .
C5 C 0.0009(10) 0.4991(5) 0.509(3) 0.032(4) Uiso 1 1 d . . .
H5 H -0.0001 0.4935 0.2798 0.038 Uiso 1 1 calc R . .
C6 C -0.0335(11) 0.5954(5) 0.595(4) 0.031(3) Uiso 1 1 d . . .
H6 H -0.1273 0.6064 0.5584 0.037 Uiso 1 1 calc R . .
H7 H -0.0151 0.6059 0.8153 0.037 Uiso 1 1 calc R . .
O1 O 0.1919(5) 0.3918(4) 0.195(2) 0.032(2) Uiso 1 1 d . . .
H8 H 0.2102 0.4434 0.1384 0.049 Uiso 1 1 calc R . .
O2 O 0.1291(7) 0.2328(4) 0.4756(18) 0.0271(18) Uiso 1 1 d . . .
H9 H 0.0725 0.2156 0.3507 0.041 Uiso 1 1 calc R . .
O3 O -0.1332(6) 0.2728(4) 0.7043(19) 0.0321(19) Uiso 1 1 d . . .
H10 H -0.2124 0.2853 0.6891 0.048 Uiso 1 1 calc R . .
O4 O -0.2259(6) 0.4493(3) 0.545(2) 0.020(2) Uiso 1 1 d . . .
H11 H -0.2502 0.4981 0.6167 0.030 Uiso 1 1 calc R . .
O5 O 0.1312(6) 0.4785(3) 0.6193(19) 0.0236(18) Uiso 1 1 d . . .
O6 O 0.0449(6) 0.6553(4) 0.405(2) 0.0237(18) Uiso 1 1 d . . .
H12 H 0.0320 0.7077 0.4605 0.036 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.380(15) . ?
C1 O5 1.453(10) . ?
C1 C2 1.466(12) . ?
C2 O2 1.459(10) . ?
C2 C3 1.517(12) . ?
C3 O3 1.401(10) . ?
C3 C4 1.515(10) . ?
C4 O4 1.400(11) . ?
C4 C5 1.516(12) . ?
C5 O5 1.426(11) . ?
C5 C6 1.509(12) . ?
C6 O6 1.435(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O5 108.5(9) . . ?
O1 C1 C2 112.0(10) . . ?
O5 C1 C2 111.8(8) . . ?
O2 C2 C1 108.8(8) . . ?
O2 C2 C3 110.4(8) . . ?
C1 C2 C3 113.1(8) . . ?
O3 C3 C4 109.6(8) . . ?
O3 C3 C2 106.4(8) . . ?
C4 C3 C2 110.3(7) . . ?
O4 C4 C5 110.9(9) . . ?
O4 C4 C3 108.7(8) . . ?
C5 C4 C3 109.4(8) . . ?
O5 C5 C6 109.4(9) . . ?
O5 C5 C4 108.9(8) . . ?
C6 C5 C4 112.6(8) . . ?
O6 C6 C5 108.6(11) . . ?
C5 O5 C1 112.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 51.1(11) . . . . ?
O5 C1 C2 O2 173.2(9) . . . . ?
O1 C1 C2 C3 -72.0(11) . . . . ?
O5 C1 C2 C3 50.1(15) . . . . ?
O2 C2 C3 O3 69.7(10) . . . . ?
C1 C2 C3 O3 -168.2(10) . . . . ?
O2 C2 C3 C4 -171.5(9) . . . . ?
C1 C2 C3 C4 -49.4(14) . . . . ?
O3 C3 C4 O4 -68.3(13) . . . . ?
C2 C3 C4 O4 174.9(9) . . . . ?
O3 C3 C4 C5 170.5(10) . . . . ?
C2 C3 C4 C5 53.7(12) . . . . ?
O4 C4 C5 O5 179.5(10) . . . . ?
C3 C4 C5 O5 -60.6(11) . . . . ?
O4 C4 C5 C6 58.0(13) . . . . ?
C3 C4 C5 C6 177.9(11) . . . . ?
O5 C5 C6 O6 70.8(14) . . . . ?
C4 C5 C6 O6 -168.0(10) . . . . ?
C6 C5 O5 C1 -174.0(10) . . . . ?
C4 C5 O5 C1 62.6(12) . . . . ?
O1 C1 O5 C5 66.4(10) . . . . ?
C2 C1 O5 C5 -57.7(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.357
_diffrn_reflns_theta_full        25.82
_diffrn_measured_fraction_theta_full 0.357
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu12_5.33GPa
_database_code_depnum_ccdc_archive 'CCDC 1034005'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

# CHEMICAL DATA  

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase I   
;
_chemical_name_common            'α-D-glucose, Phase I'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.063(2)
_cell_length_b                   14.787(3)
_cell_length_c                   4.2560(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     633.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2165
_cell_measurement_theta_min      4.60
_cell_measurement_theta_max      25.90

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA

_exptl_special_details           
; 
 Data were collected at room temperature and pressure of 5.33(2) GPa
 (5330000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line.
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         5330000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1592
_diffrn_reflns_av_R_equivalents  0.1229
_diffrn_reflns_av_sigmaI/netI    0.1590
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_theta_min         4.60
_diffrn_reflns_theta_max         25.90
_reflns_number_total             441
_reflns_number_gt                270
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(6)
_refine_ls_number_reflns         441
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1778(8) 0.3922(5) 0.515(4) 0.024(3) Uiso 1 1 d . . .
H1 H 0.2650 0.3812 0.6101 0.029 Uiso 1 1 calc R . .
C2 C 0.0845(8) 0.3171(5) 0.617(3) 0.030(3) Uiso 1 1 d . . .
H2 H 0.0933 0.3110 0.8456 0.036 Uiso 1 1 calc R . .
C3 C -0.0583(8) 0.3343(4) 0.550(3) 0.017(2) Uiso 1 1 d . . .
H3 H -0.0732 0.3278 0.3234 0.021 Uiso 1 1 calc R . .
C4 C -0.0946(8) 0.4297(4) 0.646(3) 0.022(3) Uiso 1 1 d . . .
H4 H -0.0908 0.4339 0.8758 0.027 Uiso 1 1 calc R . .
C5 C -0.0009(9) 0.5003(4) 0.507(3) 0.028(3) Uiso 1 1 d . . .
H5 H -0.0024 0.4954 0.2769 0.033 Uiso 1 1 calc R . .
C6 C -0.0345(9) 0.5950(4) 0.598(3) 0.027(2) Uiso 1 1 d . . .
H7 H -0.0145 0.6047 0.8185 0.032 Uiso 1 1 calc R . .
H6 H -0.1284 0.6063 0.5649 0.032 Uiso 1 1 calc R . .
O1 O 0.1918(5) 0.3902(3) 0.196(2) 0.031(2) Uiso 1 1 d . . .
H8 H 0.2101 0.4410 0.1319 0.046 Uiso 1 1 calc R . .
O2 O 0.1278(6) 0.2326(3) 0.4798(16) 0.0294(16) Uiso 1 1 d . . .
H9 H 0.0719 0.2149 0.3539 0.044 Uiso 1 1 calc R . .
O3 O -0.1347(6) 0.2718(3) 0.7041(15) 0.0318(17) Uiso 1 1 d . . .
H10 H -0.2133 0.2854 0.6867 0.048 Uiso 1 1 calc R . .
O4 O -0.2273(5) 0.4489(3) 0.5461(17) 0.0245(18) Uiso 1 1 d . . .
H11 H -0.2509 0.4978 0.6178 0.037 Uiso 1 1 calc R . .
O5 O 0.1310(6) 0.4792(3) 0.6188(16) 0.0230(17) Uiso 1 1 d . . .
O6 O 0.0444(5) 0.6551(3) 0.4048(17) 0.0238(17) Uiso 1 1 d . . .
H12 H 0.0319 0.7075 0.4600 0.036 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.366(14) . ?
C1 O5 1.439(9) . ?
C1 C2 1.518(10) . ?
C2 O2 1.446(9) . ?
C2 C3 1.487(10) . ?
C3 O3 1.369(9) . ?
C3 C4 1.514(9) . ?
C4 O4 1.431(9) . ?
C4 C5 1.527(9) . ?
C5 C6 1.492(9) . ?
C5 O5 1.446(9) . ?
C6 O6 1.448(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O5 111.0(8) . . ?
O1 C1 C2 109.5(9) . . ?
O5 C1 C2 111.3(7) . . ?
O2 C2 C1 109.2(7) . . ?
O2 C2 C3 111.2(8) . . ?
C1 C2 C3 114.6(7) . . ?
O3 C3 C2 109.5(7) . . ?
O3 C3 C4 111.3(7) . . ?
C2 C3 C4 109.9(7) . . ?
O4 C4 C5 108.9(7) . . ?
O4 C4 C3 109.2(7) . . ?
C5 C4 C3 112.5(7) . . ?
C6 C5 O5 109.0(8) . . ?
C6 C5 C4 113.6(7) . . ?
O5 C5 C4 106.9(7) . . ?
C5 C6 O6 107.6(9) . . ?
C5 O5 C1 113.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 50.8(10) . . . . ?
O5 C1 C2 O2 174.0(9) . . . . ?
O1 C1 C2 C3 -74.7(10) . . . . ?
O5 C1 C2 C3 48.5(13) . . . . ?
O2 C2 C3 O3 67.2(10) . . . . ?
C1 C2 C3 O3 -168.3(9) . . . . ?
O2 C2 C3 C4 -170.2(8) . . . . ?
C1 C2 C3 C4 -45.7(13) . . . . ?
O3 C3 C4 O4 -65.3(11) . . . . ?
C2 C3 C4 O4 173.1(8) . . . . ?
O3 C3 C4 C5 173.5(8) . . . . ?
C2 C3 C4 C5 52.0(12) . . . . ?
O4 C4 C5 C6 58.8(11) . . . . ?
C3 C4 C5 C6 -180.0(10) . . . . ?
O4 C4 C5 O5 178.9(9) . . . . ?
C3 C4 C5 O5 -59.8(10) . . . . ?
O5 C5 C6 O6 71.8(12) . . . . ?
C4 C5 C6 O6 -169.2(8) . . . . ?
C6 C5 O5 C1 -174.2(8) . . . . ?
C4 C5 O5 C1 62.7(10) . . . . ?
O1 C1 O5 C5 64.5(9) . . . . ?
C2 C1 O5 C5 -57.7(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.363
_diffrn_reflns_theta_full        25.90
_diffrn_measured_fraction_theta_full 0.363
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.056
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu13_5.54GPa
_database_code_depnum_ccdc_archive 'CCDC 1034006'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase II 
;
_chemical_name_common            'α-D-glucose, Phase II'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.714(11)
_cell_length_b                   14.99(2)
_cell_length_c                   4.262(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     621(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1574
_cell_measurement_theta_min      5.00
_cell_measurement_theta_max      24.78

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA 

_exptl_special_details           
; 
 Data were collected at room temperature and pressure of 5.54(2) GPa
 (5540000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line.
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         5540000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1275
_diffrn_reflns_av_R_equivalents  0.2050
_diffrn_reflns_av_sigmaI/netI    0.1720
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_theta_min         5.00
_diffrn_reflns_theta_max         24.78
_reflns_number_total             323
_reflns_number_gt                197
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0484P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -3(9)
_refine_ls_number_reflns         323
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1489
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1916(10) 0.4001(8) 0.657(6) 0.0272(14) Uiso 1 1 d . . .
H1 H 0.2699 0.4067 0.8006 0.033 Uiso 1 1 calc R . .
C2 C 0.1022(9) 0.3212(9) 0.810(5) 0.0272(14) Uiso 1 1 d . . .
H2 H 0.0912 0.3305 1.0366 0.033 Uiso 1 1 calc R . .
C3 C -0.0363(8) 0.3185(9) 0.649(5) 0.0272(14) Uiso 1 1 d . . .
H3 H -0.0244 0.2967 0.4343 0.033 Uiso 1 1 calc R . .
C4 C -0.1038(10) 0.4121(9) 0.641(6) 0.0272(14) Uiso 1 1 d . . .
H4 H -0.1261 0.4287 0.8570 0.033 Uiso 1 1 calc R . .
C5 C -0.0020(9) 0.4788(10) 0.520(4) 0.0272(14) Uiso 1 1 d . . .
H5 H 0.0225 0.4622 0.3046 0.033 Uiso 1 1 calc R . .
C6 C -0.0689(9) 0.5704(9) 0.511(5) 0.0272(14) Uiso 1 1 d . . .
H6 H -0.1647 0.5640 0.4515 0.033 Uiso 1 1 calc R . .
H7 H -0.0661 0.5963 0.7197 0.033 Uiso 1 1 calc R . .
O1 O 0.2452(6) 0.3804(6) 0.403(3) 0.0311(13) Uiso 1 1 d . . .
H8 H 0.2955 0.4212 0.3462 0.047 Uiso 1 1 calc R . .
O2 O 0.1698(6) 0.2413(5) 0.750(4) 0.0311(13) Uiso 1 1 d . . .
H9 H 0.2344 0.2356 0.8726 0.047 Uiso 1 1 calc R . .
O3 O -0.1171(6) 0.2558(6) 0.823(3) 0.0311(13) Uiso 1 1 d . . .
H10 H -0.1485 0.2182 0.7031 0.047 Uiso 1 1 calc R . .
O4 O -0.2205(6) 0.4147(6) 0.476(3) 0.0311(13) Uiso 1 1 d . . .
H11 H -0.2427 0.3638 0.4262 0.047 Uiso 1 1 calc R . .
O5 O 0.1164(6) 0.4803(5) 0.696(4) 0.0311(13) Uiso 1 1 d . . .
O6 O -0.0031(6) 0.6289(6) 0.298(3) 0.0311(13) Uiso 1 1 d . . .
H12 H 0.0357 0.6688 0.3962 0.047 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.24(2) . ?
C1 O5 1.416(13) . ?
C1 C2 1.605(18) . ?
C2 O2 1.391(13) . ?
C2 C3 1.511(16) . ?
C3 O3 1.432(19) . ?
C3 C4 1.549(16) . ?
C4 O4 1.334(16) . ?
C4 C5 1.498(19) . ?
C5 O5 1.373(16) . ?
C5 C6 1.520(17) . ?
C6 O6 1.414(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O5 121.4(16) . . ?
O1 C1 C2 114.1(11) . . ?
O5 C1 C2 107.4(10) . . ?
O2 C2 C3 108.3(13) . . ?
O2 C2 C1 107.7(10) . . ?
C3 C2 C1 108.5(12) . . ?
O3 C3 C2 105.7(14) . . ?
O3 C3 C4 112.1(11) . . ?
C2 C3 C4 111.3(10) . . ?
O4 C4 C3 113.5(11) . . ?
O4 C4 C5 111.2(14) . . ?
C3 C4 C5 109.5(9) . . ?
O5 C5 C6 110.9(12) . . ?
O5 C5 C4 112.1(13) . . ?
C6 C5 C4 109.2(8) . . ?
O6 C6 C5 112.5(11) . . ?
C5 O5 C1 110.8(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 37.6(18) . . . . ?
O5 C1 C2 O2 175.1(15) . . . . ?
O1 C1 C2 C3 -79.5(17) . . . . ?
O5 C1 C2 C3 58.0(18) . . . . ?
O2 C2 C3 O3 71.0(17) . . . . ?
C1 C2 C3 O3 -172.3(12) . . . . ?
O2 C2 C3 C4 -167.0(14) . . . . ?
C1 C2 C3 C4 -50(2) . . . . ?
O3 C3 C4 O4 -68(2) . . . . ?
C2 C3 C4 O4 174.3(15) . . . . ?
O3 C3 C4 C5 167.6(14) . . . . ?
C2 C3 C4 C5 49(2) . . . . ?
O4 C4 C5 O5 177.1(15) . . . . ?
C3 C4 C5 O5 -56.7(18) . . . . ?
O4 C4 C5 C6 53.7(19) . . . . ?
C3 C4 C5 C6 179.9(16) . . . . ?
O5 C5 C6 O6 78.3(19) . . . . ?
C4 C5 C6 O6 -157.6(14) . . . . ?
C6 C5 O5 C1 -169.3(12) . . . . ?
C4 C5 O5 C1 68.3(17) . . . . ?
O1 C1 O5 C5 66.8(15) . . . . ?
C2 C1 O5 C5 -66.9(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.321
_diffrn_reflns_theta_full        24.78
_diffrn_measured_fraction_theta_full 0.321
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.060
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu14_5.80GPa
_database_code_depnum_ccdc_archive 'CCDC 1034007'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase II  
;
_chemical_name_common            'α-D-glucose, Phase II'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.7300(19)
_cell_length_b                   14.987(3)
_cell_length_c                   4.2340(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     617.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2108
_cell_measurement_theta_min      4.40
_cell_measurement_theta_max      26.02

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA 

_exptl_special_details           
; 
 Data were collected at room temperature and pressure of 5.80(2) GPa
 (5800000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line.
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         5800000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1737
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_sigmaI/netI    0.1113
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_theta_min         4.40
_diffrn_reflns_theta_max         26.02
_reflns_number_total             371
_reflns_number_gt                258
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0410P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(5)
_refine_ls_number_reflns         371
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1032
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1914(6) 0.3974(5) 0.702(4) 0.021(2) Uiso 1 1 d . . .
H1 H 0.2698 0.4016 0.8462 0.025 Uiso 1 1 calc R . .
C2 C 0.1027(5) 0.3207(5) 0.805(3) 0.015(2) Uiso 1 1 d . . .
H2 H 0.0891 0.3258 1.0337 0.018 Uiso 1 1 calc R . .
C3 C -0.0354(5) 0.3201(5) 0.653(3) 0.020(2) Uiso 1 1 d . . .
H3 H -0.0252 0.2988 0.4356 0.023 Uiso 1 1 calc R . .
C4 C -0.1000(6) 0.4111(5) 0.645(3) 0.019(2) Uiso 1 1 d . . .
H4 H -0.1222 0.4276 0.8636 0.023 Uiso 1 1 calc R . .
C5 C -0.0037(6) 0.4805(6) 0.519(3) 0.018(2) Uiso 1 1 d . . .
H5 H 0.0217 0.4642 0.3025 0.021 Uiso 1 1 calc R . .
C6 C -0.0650(6) 0.5731(5) 0.515(3) 0.022(2) Uiso 1 1 d . . .
H6 H -0.1625 0.5689 0.4691 0.027 Uiso 1 1 calc R . .
H7 H -0.0551 0.5997 0.7229 0.027 Uiso 1 1 calc R . .
O1 O 0.2420(4) 0.3821(3) 0.3947(19) 0.0254(16) Uiso 1 1 d . . .
H8 H 0.2919 0.4236 0.3423 0.038 Uiso 1 1 calc R . .
O2 O 0.1706(4) 0.2394(3) 0.746(2) 0.0229(15) Uiso 1 1 d . . .
H9 H 0.2352 0.2340 0.8688 0.034 Uiso 1 1 calc R . .
O3 O -0.1210(4) 0.2590(3) 0.8207(17) 0.0214(14) Uiso 1 1 d . . .
H10 H -0.1517 0.2218 0.6976 0.032 Uiso 1 1 calc R . .
O4 O -0.2216(4) 0.4153(3) 0.4712(18) 0.0268(17) Uiso 1 1 d . . .
H11 H -0.2449 0.3647 0.4200 0.040 Uiso 1 1 calc R . .
O5 O 0.1179(4) 0.4810(3) 0.709(2) 0.0191(14) Uiso 1 1 d . . .
O6 O -0.0024(4) 0.6286(4) 0.291(2) 0.0320(16) Uiso 1 1 d . . .
H12 H 0.0375 0.6695 0.3813 0.048 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.408(15) . ?
C1 O5 1.443(7) . ?
C1 C2 1.502(10) . ?
C2 O2 1.408(8) . ?
C2 C3 1.489(9) . ?
C3 O3 1.426(9) . ?
C3 C4 1.503(10) . ?
C4 O4 1.396(9) . ?
C4 C5 1.498(12) . ?
C5 O5 1.432(10) . ?
C5 C6 1.511(10) . ?
C6 O6 1.401(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O5 109.6(9) . . ?
O1 C1 C2 110.2(7) . . ?
O5 C1 C2 111.9(6) . . ?
O2 C2 C3 109.9(7) . . ?
O2 C2 C1 109.9(5) . . ?
C3 C2 C1 113.4(7) . . ?
O3 C3 C2 108.4(8) . . ?
O3 C3 C4 110.4(6) . . ?
C2 C3 C4 112.4(6) . . ?
O4 C4 C5 108.1(8) . . ?
O4 C4 C3 114.0(6) . . ?
C5 C4 C3 112.1(5) . . ?
O5 C5 C4 108.6(7) . . ?
O5 C5 C6 109.1(7) . . ?
C4 C5 C6 113.2(5) . . ?
O6 C6 C5 112.4(7) . . ?
C5 O5 C1 113.1(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 48.4(9) . . . . ?
O5 C1 C2 O2 170.6(9) . . . . ?
O1 C1 C2 C3 -75.1(9) . . . . ?
O5 C1 C2 C3 47.1(13) . . . . ?
O2 C2 C3 O3 70.3(10) . . . . ?
C1 C2 C3 O3 -166.2(8) . . . . ?
O2 C2 C3 C4 -167.3(7) . . . . ?
C1 C2 C3 C4 -43.9(14) . . . . ?
O3 C3 C4 O4 -66.2(12) . . . . ?
C2 C3 C4 O4 172.6(8) . . . . ?
O3 C3 C4 C5 170.7(8) . . . . ?
C2 C3 C4 C5 49.4(13) . . . . ?
O4 C4 C5 O5 176.2(8) . . . . ?
C3 C4 C5 O5 -57.4(10) . . . . ?
O4 C4 C5 C6 54.8(11) . . . . ?
C3 C4 C5 C6 -178.7(8) . . . . ?
O5 C5 C6 O6 83.1(10) . . . . ?
C4 C5 C6 O6 -155.9(9) . . . . ?
C4 C5 O5 C1 62.0(10) . . . . ?
C6 C5 O5 C1 -174.2(7) . . . . ?
O1 C1 O5 C5 65.2(8) . . . . ?
C2 C1 O5 C5 -57.3(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.308
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.308
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.052
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glu15_6.20GPa
_database_code_depnum_ccdc_archive 'CCDC 1034008'
_audit_update_record             
;
2014-11-13 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;

# CHEMICAL DATA 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 α-D-glucopyranose, Phase II  
;
_chemical_name_common            'α-D-glucose, Phase II'
_chemical_melting_point          419
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6940(19)
_cell_length_b                   14.931(3)
_cell_length_c                   4.2234(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     611.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2300
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      26.75

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   
; 
 Correction for absorption of the diamond-anvil cell and the sample 
 were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
 Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
 219, 461-467). 
;

# EXPERIMENTAL DATA  
_exptl_special_details           
; 
 Data were collected at room temperature and pressure of 6.20(2) GPa
 (6200000 kPa) with the crystal obtained at ambient pressure 
 and mounted in diamond-anvil cell (DAC).
 Pressure was determined by monitoring the shift of the ruby
 R1-fluorescence line. 
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         6200000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            1924
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_theta_min         3.44
_diffrn_reflns_theta_max         26.75
_reflns_number_total             396
_reflns_number_gt                305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_reduction        
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A.  2003)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'

# REFINEMENT DATA 

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The DAC imposes severe restrictions on which reflections can be collected,
 resulting in a low data:parameter ratio.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(4)
_refine_ls_number_reflns         396
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration rm

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1922(5) 0.3985(4) 0.711(3) 0.0172(16) Uiso 1 1 d . . .
H1 H 0.2706 0.4030 0.8563 0.021 Uiso 1 1 calc R . .
C2 C 0.1042(4) 0.3207(4) 0.803(2) 0.0162(16) Uiso 1 1 d . . .
H2 H 0.0909 0.3241 1.0326 0.019 Uiso 1 1 calc R . .
C3 C -0.0367(4) 0.3204(4) 0.654(2) 0.0218(18) Uiso 1 1 d . . .
H3 H -0.0277 0.2997 0.4350 0.026 Uiso 1 1 calc R . .
C4 C -0.1017(5) 0.4121(4) 0.650(2) 0.0139(16) Uiso 1 1 d . . .
H4 H -0.1239 0.4291 0.8683 0.017 Uiso 1 1 calc R . .
C5 C -0.0039(5) 0.4807(5) 0.517(2) 0.0163(17) Uiso 1 1 d . . .
H5 H 0.0209 0.4643 0.2992 0.020 Uiso 1 1 calc R . .
C6 C -0.0631(5) 0.5726(4) 0.521(2) 0.0198(18) Uiso 1 1 d . . .
H6 H -0.1617 0.5691 0.4831 0.024 Uiso 1 1 calc R . .
H7 H -0.0493 0.5987 0.7286 0.024 Uiso 1 1 calc R . .
O1 O 0.2412(3) 0.3824(3) 0.3987(16) 0.0235(13) Uiso 1 1 d . . .
H8 H 0.2914 0.4238 0.3439 0.035 Uiso 1 1 calc R . .
O2 O 0.1711(3) 0.2399(2) 0.7402(17) 0.0202(12) Uiso 1 1 d . . .
H9 H 0.2361 0.2338 0.8625 0.030 Uiso 1 1 calc R . .
O3 O -0.1219(3) 0.2587(2) 0.8204(15) 0.0201(11) Uiso 1 1 d . . .
H10 H -0.1525 0.2214 0.6961 0.030 Uiso 1 1 calc R . .
O4 O -0.2228(3) 0.4156(3) 0.4704(14) 0.0239(13) Uiso 1 1 d . . .
H11 H -0.2456 0.3647 0.4198 0.036 Uiso 1 1 calc R . .
O5 O 0.1172(3) 0.4808(2) 0.7115(17) 0.0182(11) Uiso 1 1 d . . .
O6 O -0.0024(4) 0.6293(3) 0.2886(18) 0.0317(13) Uiso 1 1 d . . .
H12 H 0.0381 0.6706 0.3765 0.048 Uiso 1 1 calc R . .

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.421(13) . ?
C1 O5 1.428(6) . ?
C1 C2 1.492(8) . ?
C2 O2 1.395(6) . ?
C2 C3 1.504(8) . ?
C3 O3 1.423(8) . ?
C3 C4 1.507(8) . ?
C4 O4 1.399(8) . ?
C4 C5 1.504(9) . ?
C5 O5 1.434(8) . ?
C5 C6 1.488(9) . ?
C6 O6 1.423(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O5 108.5(7) . . ?
O1 C1 C2 107.6(6) . . ?
O5 C1 C2 112.2(5) . . ?
O2 C2 C1 111.0(5) . . ?
O2 C2 C3 109.9(6) . . ?
C1 C2 C3 114.4(6) . . ?
O3 C3 C2 108.9(7) . . ?
O3 C3 C4 110.6(5) . . ?
C2 C3 C4 112.4(5) . . ?
O4 C4 C5 107.4(6) . . ?
O4 C4 C3 113.0(5) . . ?
C5 C4 C3 111.1(5) . . ?
O5 C5 C6 107.9(6) . . ?
O5 C5 C4 107.5(6) . . ?
C6 C5 C4 112.4(5) . . ?
O6 C6 C5 112.4(6) . . ?
C1 O5 C5 114.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 48.9(7) . . . . ?
O5 C1 C2 O2 168.2(8) . . . . ?
O1 C1 C2 C3 -76.1(8) . . . . ?
O5 C1 C2 C3 43.1(12) . . . . ?
O2 C2 C3 O3 69.8(9) . . . . ?
C1 C2 C3 O3 -164.6(6) . . . . ?
O2 C2 C3 C4 -167.3(6) . . . . ?
C1 C2 C3 C4 -41.7(12) . . . . ?
O3 C3 C4 O4 -67.3(9) . . . . ?
C2 C3 C4 O4 170.8(7) . . . . ?
O3 C3 C4 C5 171.9(7) . . . . ?
C2 C3 C4 C5 50.0(11) . . . . ?
O4 C4 C5 O5 176.8(6) . . . . ?
C3 C4 C5 O5 -59.2(8) . . . . ?
O4 C4 C5 C6 58.1(9) . . . . ?
C3 C4 C5 C6 -177.8(6) . . . . ?
O5 C5 C6 O6 86.0(8) . . . . ?
C4 C5 C6 O6 -155.6(7) . . . . ?
O1 C1 O5 C5 63.1(6) . . . . ?
C2 C1 O5 C5 -55.6(11) . . . . ?
C6 C5 O5 C1 -175.2(6) . . . . ?
C4 C5 O5 C1 63.4(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.310
_diffrn_reflns_theta_full        26.75
_diffrn_measured_fraction_theta_full 0.310
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.052
