The one dimensional chain structures of vanadyl glycolate and vanadyl acetateElectronic supplementary information (ESI) available: difference plots and reflections lists for VO(CH3COO)2 and VO(OCH2CH2O). See http://www.rsc.org/suppdata/jm/b2/b208100h/
Weeks, Curtis; Song, Yanning; Suzuki, Masatsugu; Chernova, Natasha A.; Zavalij, Peter Y.; Whittingham, M. Stanley; Journal of Materials Chemistry 13 (2003) 1420–; doi:10.1039/b208100h

data_7204516
_publ_section_title
;
 The one dimensional chain structures of vanadyl glycolate and vanadyl
 acetateElectronic supplementary information (ESI) available:
 difference plots and reflections lists for VO(CH3COO)2 and
 VO(OCH2CH2O). See http://www.rsc.org/suppdata/jm/b2/b208100h/
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1420
_journal_paper_doi               10.1039/b208100h
_journal_volume                  13
_journal_year                    2003
_chemical_formula_structural     VO(CH3COO)2
_chemical_formula_sum            'C8 H12 O10 V2'
_chemical_formula_weight         740.16
_chemical_name_common            'Vanadyl diacetate'
_chemical_name_systematic        ?
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0654(4)
_cell_length_b                   6.8771(2)
_cell_length_c                   6.9255(3)
_cell_volume                     669.90(4)
_computing_cell_refinement       CSD
_computing_data_reduction        CSD
_computing_publication_material  'CSD (Akeslrud et al, 1993)'
_computing_structure_refinement  CSD
_computing_structure_solution    CSD
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295
_diffrn_detector                 'Ge solid state detector'
_diffrn_measurement_device       'Scintag XDS2000'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_probe          x-ray
_diffrn_reflns_theta_max         45.5
_exptl_absorpt_coefficient_mu    12.9
_exptl_crystal_density_diffrn    1.8346(2)
_exptl_crystal_F_000             372
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        91
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_meas_step_count_time         30
_pd_phase_name                   CWRT
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        91
_pd_proc_2theta_range_min        10
_pd_proc_ls_pref_orient_corr
; 
Preffered orientation was refined using CSD
formula (Pecharskii, Akselrud & Zavalii, 1987):

I~corr~=I~obs~/[1+(\t^2^-1)^.^sin^2^\f]^1/2^

Axis  0  0  1, \t=4.77(4)

;
_pd_proc_ls_profile_function     pseudo-Voit
_pd_proc_ls_prof_R_factor        0.098
_pd_proc_ls_prof_wR_expected     0.035
_pd_proc_ls_prof_wR_factor       0.122
_pd_spec_mounting                'packed powder pellet'
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     24
_refine_ls_number_reflns         0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~+\s(Y~i~)]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            b208100h.txt
_cod_data_source_block           CWRT_phase_1
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~+\s(Y~i~)]' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[Y~i~+\s(Y~i~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        669.90(6)
_cod_original_formula_sum        'V2 O10 C8 H12'
_cod_database_code               7204516
_refine_ls_r_factor_i            0.070