Experimental Evidence of Charge Transfer in a Functionalized Hexavanadate. A High Resolution X-ray Diffraction Study
XU, Xiao; Spasojevic - de Biré, Anne; Ghermani, Nour Eddine; Wei, Yongge; Novakovic, Sladjana B.; Bosnjakovic-Pavlovic, Nada; Wu, Pingfan; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C7CP01840A

data_7228499
_publ_section_title
;
 Experimental Evidence of Charge Transfer in a Functionalized
 Hexavanadate. A High Resolution X-ray Diffraction Study
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP01840A
_journal_year                    2017
_chemical_formula_moiety         'C16 H26 O23 V6, 2(C16 H36 N)'
_chemical_formula_sum            'C48 H98 N2 O23 V6'
_chemical_formula_weight         1376.92
_chemical_name_common            'Functionalized Hexavanadate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro12
_audit_update_record
;
2017-03-19 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.766(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.866(5)
_cell_length_b                   14.776(5)
_cell_length_c                   19.636(5)
_cell_measurement_reflns_used    428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4400
_cell_measurement_theta_min      5.2100
_cell_volume                     3124(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_publication_material  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Kappa CCD APEX II'
_diffrn_measurement_method       '\w scans'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.03959
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            326479
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         48.86
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'R. H. Blessing(1995) Acta. Cryst. A51,33-38.'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.743
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     0
_refine_ls_number_reflns         17817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.743
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F**1
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0197
_refine_ls_wR_factor_ref         0.0197
_reflns_number_gt                20073
_reflns_number_total             27889
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            c7cp01840a2.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7228499