Solid-state transformation of single precursor vanadium complex nanostructures to V₂O₅ and VO₂: catalytic activity of V₂O₅ for oxidative coupling of 2-naphthol.
Pradhan, Mukul; Roy, Anindita; Sinha, Arun Kumar; Sahoo, Ramkrishna; Deb, Dibakar; Pal, Tarasankar; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1889–1899; doi:10.1039/c4dt02863e

data_7702020
_publ_section_title
;
 Solid-state transformation of single precursor vanadium complex
 nanostructures to V&#x2082;O&#x2085; and VO&#x2082;: catalytic activity
 of V&#x2082;O&#x2085; for oxidative coupling of 2-naphthol.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1889
_journal_page_last               1899
_journal_paper_doi               10.1039/c4dt02863e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '(C2H8N +)6,(C10O28 -6), (H2O)'
_chemical_formula_sum            'C12 H52 N6 O29 V10'
_chemical_formula_weight         1251.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2014-10-21 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.867(3)
_cell_length_b                   18.913(4)
_cell_length_c                   30.893(7)
_cell_measurement_temperature    293(2)
_cell_volume                     8102(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            50579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.321
_diffrn_reflns_theta_min         1.937
_exptl_absorpt_coefficient_mu    2.294
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_F_000             4928.0
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+35.3089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2624
_reflns_number_total             4276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02863e2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7702020
_publcif_datablock.id            {b8a41211-0cbd-4abf-ba02-9712c64f6136}
_shelx_estimated_absorpt_t_min   0.644
_shelx_estimated_absorpt_t_max   0.820
_shelxl_version_number           2014-3
_shelx_res_checksum              6171