#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/85/2238546.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2238546
loop_
_publ_author_name
'Ezzine Yahmed, Safa'
'Nasri, Rawia'
'Zid, Mohamed Faouzi'
'Driss, Ahmed'
_publ_section_title
;
 Lithium vanado(V)molybdate(VI), Li[VMoO₆]
;
_journal_coeditor_code           RU2052
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i57
_journal_page_last               i58
_journal_paper_doi               10.1107/S1600536813022411
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Li Mo V O6'
_chemical_formula_moiety         'Mo O6 V, Li'
_chemical_formula_sum            'Li Mo O6 V'
_chemical_formula_weight         249.82
_chemical_name_systematic
;
Lithium vanado(V)molybdate(VI)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.669(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3555(9)
_cell_length_b                   3.6432(5)
_cell_length_c                   6.6887(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      11
_cell_volume                     211.87(4)
_computing_cell_refinement
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            876
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.095
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    3.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.567
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0273P)²+0.9791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                350
_reflns_number_total             354
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ru2052.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2238546
_cod_database_fobs_code          2238546
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Mo Mo 0.18622(4) 0.0000 0.65068(5) 0.00752(17) Uani d SP 0.50 2
V V 0.18622(4) 0.0000 0.65068(5) 0.00752(17) Uani d SP 0.50 2
Li Li 0.0000 0.0000 0.0000 0.0152(17) Uani d S 1 4
O O1 0.0259(3) 0.0000 0.7107(5) 0.0167(5) Uani d S 1 2
O O2 0.3080(3) 0.0000 0.4362(4) 0.0096(4) Uani d S 1 2
O O3 0.3319(3) 0.0000 0.8860(4) 0.0173(5) Uani d S 1 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
5 -1 -2
5 -1 -3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Mo O1 . . 105.39(14)
O3 Mo O2 . 7_546 100.50(8)
O1 Mo O2 . 7_546 101.46(7)
O3 Mo O2 . 7_556 100.50(8)
O1 Mo O2 . 7_556 101.46(7)
O2 Mo O2 7_546 7_556 143.35(14)
O3 Mo O2 . . 100.49(11)
O1 Mo O2 . . 154.13(13)
O2 Mo O2 7_546 . 73.43(7)
O2 Mo O2 7_556 . 73.43(7)
O3 Mo O1 . 5_556 177.79(11)
O1 Mo O1 . 5_556 76.83(14)
O2 Mo O1 7_546 5_556 78.93(8)
O2 Mo O1 7_556 5_556 78.93(8)
O2 Mo O1 . 5_556 77.30(9)
O1 Li O1 1_554 5_556 180.00(14)
O1 Li O3 1_554 7_556 90.48(8)
O1 Li O3 5_556 7_556 89.52(8)
O1 Li O3 1_554 3_444 89.52(8)
O1 Li O3 5_556 3_444 90.48(8)
O3 Li O3 7_556 3_444 180.00(14)
O1 Li O3 1_554 3_454 89.52(8)
O1 Li O3 5_556 3_454 90.48(8)
O3 Li O3 7_556 3_454 77.90(10)
O3 Li O3 3_444 3_454 102.10(10)
O1 Li O3 1_554 7_546 90.48(8)
O1 Li O3 5_556 7_546 89.52(8)
O3 Li O3 7_556 7_546 102.10(10)
O3 Li O3 3_444 7_546 77.90(10)
O3 Li O3 3_454 7_546 180.00(14)
Mo O1 Li . 1_556 130.75(16)
Mo O1 Mo . 5_556 103.17(14)
Li O1 Mo 1_556 5_556 126.08(11)
V O2 Mo 7_546 7_546 0.00(2)
V O2 V 7_546 7_556 143.35(14)
Mo O2 V 7_546 7_556 143.35(14)
V O2 Mo 7_546 7_556 143.35(14)
Mo O2 Mo 7_546 7_556 143.35(14)
V O2 Mo 7_556 7_556 0.00(2)
V O2 Mo 7_546 . 106.57(7)
Mo O2 Mo 7_546 . 106.57(7)
V O2 Mo 7_556 . 106.57(7)
Mo O2 Mo 7_556 . 106.57(7)
Mo O3 Li . 3_556 121.78(8)
Mo O3 Li . 3_546 121.78(8)
Li O3 Li 3_556 3_546 102.10(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mo O3 . 1.659(3)
Mo O1 . 1.690(3)
Mo O2 7_546 1.9189(8)
Mo O2 7_556 1.9189(8)
Mo O2 . 2.136(2)
Mo O1 5_556 2.497(3)
Li O1 1_554 2.037(3)
Li O1 5_556 2.037(3)
Li O3 7_556 2.3423(16)
Li O3 3_444 2.3423(16)
Li O3 3_454 2.3423(16)
Li O3 7_546 2.3423(16)
O1 Li 1_556 2.037(3)
O1 Mo 5_556 2.497(3)
O2 V 7_546 1.9189(8)
O2 Mo 7_546 1.9189(8)
O2 V 7_556 1.9189(8)
O2 Mo 7_556 1.9189(8)
O3 Li 3_556 2.3423(16)
O3 Li 3_546 2.3423(16)
