Epimerization of glucose over ionic liquid/phosphomolybdate hybrids: structure–activity relationship
Megías-Sayago, Cristina; Álvarez, Eleuterio; Ivanova, Svetlana; Odriozola, José Antonio; Green Chemistry 20 (2018) 1042–; doi:10.1039/C7GC03738D

data_7230015
_publ_section_title
;
 Epimerization of glucose over ionic liquid/phosphomolybdate hybrids:
 structure--activity relationship
;
_journal_issue                   5
_journal_name_full               'Green Chemistry'
_journal_page_first              1042
_journal_paper_doi               10.1039/C7GC03738D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'Mo12 O40 P, 3(C10 H19 N2)'
_chemical_formula_sum            'C30 H57 Mo12 N6 O40 P'
_chemical_formula_weight         2324.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-12-08 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3846(3)
_cell_length_b                   20.9690(4)
_cell_length_c                   26.0718(5)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      2.21
_cell_volume                     12237.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            118207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.206
_exptl_absorpt_coefficient_mu    2.498
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_description       prism
_exptl_crystal_F_000             8944
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.329
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         11069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+115.2317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9805
_reflns_number_total             11069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7gc03738d2.cif
_cod_data_source_block           C6mimPMo
_cod_depositor_comments
'Adding full bibliography for 7230013--7230015.cif.'
_cod_database_code               7230015
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.435
_shelx_estimated_absorpt_t_max   0.635
_shelx_res_checksum              1793