Giant strain geared to transformable H-bonded network in compressed β-d-mannose.
Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej; Physical chemistry chemical physics : PCCP 18 (2016) 11474–11479; doi:10.1039/c6cp01286h

data_7224880
_publ_section_title
;
 Giant strain geared to transformable H-bonded network in compressed
 \b-d-mannose.
;
_journal_issue                   16
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11474
_journal_page_last               11479
_journal_paper_doi               10.1039/c6cp01286h
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16
_chemical_melting_point          400
_chemical_name_common            \b-D-mannose
_chemical_name_systematic        \b-D-mannopyranose
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-04 deposited with the CCDC.
2016-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3889(10)
_cell_length_b                   7.4568(8)
_cell_length_c                   17.8288(19)
_cell_measurement_reflns_used    828
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.0230
_cell_measurement_theta_min      4.3680
_cell_volume                     716.43(17)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.37.31'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.37.31'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.37.31'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         1600000
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.2413
_diffrn_measured_fraction_theta_full 0.452
_diffrn_measured_fraction_theta_max 0.433
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.452
_diffrn_reflns_Laue_measured_fraction_max 0.433
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2318
_diffrn_reflns_point_group_measured_fraction_full 0.473
_diffrn_reflns_point_group_measured_fraction_max 0.447
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.900
_diffrn_reflns_theta_min         4.385
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
; 
 Flack x determined using 164 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.3(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.2755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.506
_reflns_Friedel_fraction_max     0.469
_reflns_number_gt                483
_reflns_number_total             623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cp01286h6.cif
_cod_data_source_block           bman2_1600MPa
_cod_depositor_comments
'Adding full bibliography for 7224879--7224889.cif.'
_cod_database_code               7224880
_shelx_res_checksum              63299