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_7230013
_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(C6 H11 N2)'
_chemical_formula_sum            'C18 H33 Mo12 N6 O40 P'
_chemical_formula_weight         2155.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                86.944(2)
_cell_angle_beta                 88.681(2)
_cell_angle_gamma                85.622(2)
_cell_formula_units_Z            4
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_cell_length_b                   15.0798(5)
_cell_length_c                   21.8498(8)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.36
_cell_volume                     4909.8(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_max         25.250
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_exptl_absorpt_coefficient_mu    3.100
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_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.916
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.071
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_refine_ls_R_factor_gt           0.0800
_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^)+(0.0620P)^2^+250.5094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14013
_reflns_number_total             17678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7gc03738d2.cif
_cod_data_source_block           C2mimPMo
_cod_depositor_comments
'Adding full bibliography for 7230013--7230015.cif.'
_cod_database_code               7230013
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.576
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              48749