#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/62/7026265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7026265
loop_
_publ_author_name
'Sun, Chuan-Fu'
'Hu, Ting'
'Xu, Xiang'
'Mao, Jiang-Gao'
_publ_section_title
;
 Syntheses, crystal structures, and properties of three new lanthanum(III)
 vanadium iodates.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7960
_journal_page_last               7967
_journal_paper_doi               10.1039/c0dt00305k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'I4 La O14 V, H2 O'
_chemical_formula_sum            'H2 I4 La O15 V'
_chemical_formula_weight         939.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.659(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0737(5)
_cell_length_b                   14.2499(6)
_cell_length_c                   7.1663(9)
_cell_measurement_reflns_used    1991
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1807
_cell_volume                     645.57(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4919
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    13.634
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    4.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1300
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.225
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.0283(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0192P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                2740
_reflns_number_total             2803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00305k.txt
_cod_data_source_block           LaVO2(IO3)4.H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7026265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
La1 La -0.92188(6) 0.25763(3) -0.57271(6) 0.00649(10) Uani 1 1 d .
I1 I -0.83481(7) 0.38626(3) -1.04049(7) 0.00722(11) Uani 1 1 d .
I2 I -1.24669(7) 0.50635(3) -0.68354(7) 0.00720(11) Uani 1 1 d .
I3 I -1.53215(7) 0.16167(3) -0.76300(7) 0.00650(11) Uani 1 1 d .
I4 I -1.25791(7) 0.20407(3) -1.13958(7) 0.00697(11) Uani 1 1 d .
V1 V -0.41916(19) 0.42914(9) -1.20469(19) 0.0068(3) Uani 1 1 d .
O1 O -0.7618(8) 0.3237(4) -0.8000(8) 0.0120(12) Uani 1 1 d .
O2 O -0.9043(8) 0.2859(4) -1.2110(8) 0.0133(12) Uani 1 1 d .
O3 O -0.5657(8) 0.4113(4) -0.9958(9) 0.0128(12) Uani 1 1 d .
O4 O -1.0565(9) 0.4148(4) -0.5704(9) 0.0160(13) Uani 1 1 d .
O5 O -1.2294(8) 0.5109(4) -0.9322(8) 0.0129(11) Uani 1 1 d .
O6 O -0.9273(8) 0.1026(4) -0.4326(8) 0.0135(12) Uani 1 1 d .
O7 O -1.2971(9) 0.2308(4) -0.6456(9) 0.0140(12) Uani 1 1 d .
O8 O -1.4060(8) 0.0443(4) -0.7063(8) 0.0100(11) Uani 1 1 d .
O9 O -0.6057(8) 0.1634(4) -0.5513(8) 0.0100(10) Uani 1 1 d .
O10 O -1.4854(8) 0.1630(5) -1.1113(9) 0.0166(12) Uani 1 1 d .
O11 O -1.2295(8) 0.3249(4) -1.0277(9) 0.0127(12) Uani 1 1 d .
O12 O -1.0468(8) 0.1585(4) -0.9027(8) 0.0130(11) Uani 1 1 d .
O13 O -0.5967(8) 0.3582(4) -0.3736(9) 0.0131(12) Uani 1 1 d .
O14 O -0.2677(8) 0.4605(4) -1.3110(9) 0.0143(12) Uani 1 1 d .
O1W O -1.2174(9) 0.0353(4) -1.2465(9) 0.0165(12) Uani 1 1 d .
H1 H -1.1713 0.0501 -1.3335 0.020 Uiso 1 1 d R
H2 H -1.1803 -0.0206 -1.2045 0.020 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 La1 O4 138.8(2) . .
O6 La1 O7 74.64(18) . .
O4 La1 O7 76.11(19) . .
O6 La1 O13 117.32(18) . .
O4 La1 O13 74.65(19) . .
O7 La1 O13 144.65(18) . .
O6 La1 O1 133.90(18) . .
O4 La1 O1 87.24(19) . .
O7 La1 O1 131.28(18) . .
O13 La1 O1 66.40(18) . .
O6 La1 O12 79.44(19) . .
O4 La1 O12 122.82(18) . .
O7 La1 O12 80.06(17) . .
O13 La1 O12 133.18(18) . .
O1 La1 O12 71.29(18) . .
O6 La1 O9 70.95(17) . .
O4 La1 O9 144.79(19) . .
O7 La1 O9 138.89(18) . .
O13 La1 O9 73.40(17) . .
O1 La1 O9 66.64(18) . .
O12 La1 O9 72.19(16) . .
O6 La1 O2 74.26(18) . 1_556
O4 La1 O2 72.03(19) . 1_556
O7 La1 O2 78.50(17) . 1_556
O13 La1 O2 73.92(18) . 1_556
O1 La1 O2 138.90(18) . 1_556
O12 La1 O2 149.59(19) . 1_556
O9 La1 O2 112.15(17) . 1_556
O6 La1 I4 98.18(13) . .
O4 La1 I4 97.75(13) . .
O7 La1 I4 69.16(13) . .
O13 La1 I4 134.28(13) . .
O1 La1 I4 68.26(12) . .
O12 La1 I4 25.14(13) . .
O9 La1 I4 94.04(12) . .
O2 La1 I4 147.61(12) 1_556 .
O1 I1 O2 97.4(3) . .
O1 I1 O3 95.8(2) . .
O2 I1 O3 102.8(3) . .
O6 I2 O4 97.4(2) 2_354 .
O6 I2 O5 95.3(2) 2_354 .
O4 I2 O5 95.8(3) . .
O7 I3 O9 98.9(2) . 1_455
O7 I3 O8 98.0(2) . .
O9 I3 O8 96.9(2) 1_455 .
O12 I4 O10 100.4(3) . .
O12 I4 O11 92.5(3) . .
O10 I4 O11 100.4(3) . .
O12 I4 O1W 77.8(2) . .
O10 I4 O1W 87.4(2) . .
O11 I4 O1W 168.6(2) . .
O12 I4 La1 36.85(19) . .
O10 I4 La1 96.20(18) . .
O11 I4 La1 56.97(17) . .
O1W I4 La1 114.24(13) . .
O14 V1 O13 105.6(3) . 1_554
O14 V1 O8 93.9(3) . 2_353
O13 V1 O8 96.5(3) 1_554 2_353
O14 V1 O11 96.0(3) . 1_655
O13 V1 O11 94.7(3) 1_554 1_655
O8 V1 O11 162.5(2) 2_353 1_655
O14 V1 O5 90.1(3) . 1_655
O13 V1 O5 164.2(3) 1_554 1_655
O8 V1 O5 83.6(2) 2_353 1_655
O11 V1 O5 82.0(2) 1_655 1_655
O14 V1 O3 164.8(3) . .
O13 V1 O3 89.6(3) 1_554 .
O8 V1 O3 84.1(2) 2_353 .
O11 V1 O3 82.5(2) 1_655 .
O5 V1 O3 74.7(2) 1_655 .
I1 O1 La1 141.1(3) . .
I1 O2 La1 133.1(3) . 1_554
I1 O3 V1 133.1(3) . .
I2 O4 La1 152.3(3) . .
I2 O5 V1 125.1(3) . 1_455
I2 O6 La1 139.2(3) 2_344 .
I3 O7 La1 149.5(3) . .
I3 O8 V1 120.5(3) . 2_343
I3 O9 La1 122.0(2) 1_655 .
I4 O11 V1 119.6(3) . 1_455
I4 O12 La1 118.0(3) . .
V1 O13 La1 164.2(3) 1_556 .
I4 O1W H1 96.7 . .
I4 O1W H2 145.7 . .
H1 O1W H2 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O6 2.434(6) .
La1 O4 2.437(6) .
La1 O7 2.494(5) .
La1 O13 2.537(5) .
La1 O1 2.545(5) .
La1 O12 2.548(6) .
La1 O9 2.554(5) .
La1 O2 2.571(5) 1_556
La1 I4 3.7510(7) .
I1 O1 1.798(5) .
I1 O2 1.801(6) .
I1 O3 1.818(5) .
I2 O6 1.780(5) 2_354
I2 O4 1.786(6) .
I2 O5 1.841(5) .
I3 O7 1.786(5) .
I3 O9 1.811(5) 1_455
I3 O8 1.852(6) .
I4 O12 1.805(5) .
I4 O10 1.807(5) .
I4 O11 1.872(6) .
I4 O1W 2.579(6) .
V1 O14 1.631(6) .
V1 O13 1.644(5) 1_554
V1 O8 1.981(6) 2_353
V1 O11 2.022(6) 1_655
V1 O5 2.150(5) 1_655
V1 O3 2.185(6) .
O2 La1 2.571(5) 1_554
O5 V1 2.150(5) 1_455
O6 I2 1.780(5) 2_344
O8 V1 1.981(6) 2_343
O9 I3 1.811(5) 1_655
O11 V1 2.022(6) 1_455
O13 V1 1.644(5) 1_556
O1W H1 0.8501 .
O1W H2 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H2 O1 0.85 2.26 3.045(8) 153.6 2_343
O1W H1 O6 0.85 2.27 3.060(8) 155.3 1_554
O1W H1 O8 0.85 2.43 2.951(8) 120.0 1_554
O1W H2 I1 0.85 2.17 2.863(6) 139.1 2_343
O1W H1 I2 0.85 2.97 3.560(6) 128.3 2_343
O1W H1 I3 0.85 3.39 3.809(6) 113.8 1_554
