#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:46:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180095 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/41/7054112.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_7054112
loop_
_publ_author_name
'Laufer, Sonja'
'Strobel, Sabine'
'Schleid, Thomas'
'Cybinska, Joanna'
'Mudring, Anja-Verena'
'Hartenbach, Ingo'
_publ_section_title
;
 Yttrium(iii) oxomolybdates(vi) as potential host materials for
 luminescence applications: an investigation of Eu3+-doped Y2[MoO4]3 and
 Y2[MoO4]2[Mo2O7]
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1919
_journal_paper_doi               10.1039/c3nj00166k
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'Mo4 O15 Y2'
_chemical_formula_weight         801.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.586(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8185(2)
_cell_length_b                   9.5913(3)
_cell_length_c                   10.5299(3)
_cell_measurement_reflns_used    22178
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     663.31(3)
_computing_cell_refinement       'Denzo (W. Minor & Z. Otwinowski)'
_computing_data_collection       'Nonius Collect-Software'
_computing_data_reduction        'Denzo (W. Minor & Z. Otwinowski)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'four-circle, ccd-detector'
_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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14380
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    12.389
_exptl_absorpt_correction_T_max  0.5926
_exptl_absorpt_correction_T_min  0.1290
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'programs X-SHAPE and HABITUS by w. Herrendorf, Univ. Giessen, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath-shaped
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.0063(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0271
_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)+(0.0389P)²+2.8070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                1558
_reflns_number_total             1590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00166k_3.cif
_cod_data_source_block           c:\crystal\x-red32\y2mo4o
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7054112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Y Y 0.28737(5) 0.02299(4) 0.22317(3) 0.00415(13) Uani 1 1 d .
Mo1 Mo 0.58173(5) 0.24324(4) 0.01126(3) 0.00931(13) Uani 1 1 d .
Mo2 Mo 0.12110(5) 0.40487(4) 0.15606(3) 0.00966(13) Uani 1 1 d .
O1 O 0.4782(5) 0.1270(4) 0.1028(3) 0.0183(7) Uani 1 1 d .
O2 O 0.7224(5) 0.3472(4) 0.4204(3) 0.0189(7) Uani 1 1 d .
O3 O 0.3824(5) 0.1682(4) 0.3995(3) 0.0192(7) Uani 1 1 d .
O4 O 0.7455(5) 0.3655(3) 0.1176(3) 0.0164(6) Uani 1 1 d .
O5 O 0.3781(5) 0.4431(4) 0.1832(3) 0.0191(7) Uani 1 1 d .
O6 O 0.1112(5) 0.2242(3) 0.1464(3) 0.0176(7) Uani 1 1 d .
O7 O 0.0547(5) 0.4720(4) 0.2933(3) 0.0184(7) Uani 1 1 d .
O8 O 0.0000 0.0000 0.5000 0.0205(10) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Y Y -2.7962 3.5667 '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'
O O 0.0106 0.0060 '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
O2 Y O3 163.24(13) 2_645 .
O2 Y O1 82.69(12) 2_645 .
O3 Y O1 96.10(13) . .
O2 Y O6 118.24(12) 2_645 .
O3 Y O6 77.31(12) . .
O1 Y O6 76.07(12) . .
O2 Y O4 90.37(12) 2_645 2_645
O3 Y O4 82.52(12) . 2_645
O1 Y O4 150.63(12) . 2_645
O6 Y O4 131.26(12) . 2_645
O2 Y O7 86.83(12) 2_645 2_545
O3 Y O7 104.37(12) . 2_545
O1 Y O7 139.17(12) . 2_545
O6 Y O7 74.58(12) . 2_545
O4 Y O7 68.23(11) 2_645 2_545
O2 Y O5 83.57(13) 2_645 2_645
O3 Y O5 79.98(12) . 2_645
O1 Y O5 75.03(12) . 2_645
O6 Y O5 140.77(12) . 2_645
O4 Y O5 75.85(12) 2_645 2_645
O7 Y O5 142.68(12) 2_545 2_645
O2 Y Mo2 96.73(9) 2_645 2_545
O3 Y Mo2 88.96(9) . 2_545
O1 Y Mo2 164.11(9) . 2_545
O6 Y Mo2 90.45(9) . 2_545
O4 Y Mo2 44.96(8) 2_645 2_545
O7 Y Mo2 25.51(8) 2_545 2_545
O5 Y Mo2 120.77(8) 2_645 2_545
O1 Mo1 O2 110.32(16) . 4_565
O1 Mo1 O3 108.91(16) . 4_565
O2 Mo1 O3 108.12(16) 4_565 4_565
O1 Mo1 O4 110.51(16) . .
O2 Mo1 O4 108.94(15) 4_565 .
O3 Mo1 O4 110.01(16) 4_565 .
O6 Mo2 O5 103.98(16) . .
O6 Mo2 O7 113.65(17) . .
O5 Mo2 O7 105.07(16) . .
O6 Mo2 O8 115.80(11) . 2
O5 Mo2 O8 103.29(12) . 2
O7 Mo2 O8 113.33(12) . 2
O6 Mo2 O4 79.55(13) . 1_455
O5 Mo2 O4 176.47(14) . 1_455
O7 Mo2 O4 73.12(13) . 1_455
O8 Mo2 O4 74.98(8) 2 1_455
O6 Mo2 Y 108.56(11) . 2
O5 Mo2 Y 136.79(11) . 2
O7 Mo2 Y 35.22(11) . 2
O8 Mo2 Y 87.436(13) 2 2
O4 Mo2 Y 40.58(7) 1_455 2
Mo1 O1 Y 164.95(19) . .
Mo1 O2 Y 144.44(18) 4_566 2_655
Mo1 O3 Y 147.40(19) 4_566 .
Mo1 O4 Y 135.73(17) . 2_655
Mo1 O4 Mo2 129.59(16) . 1_655
Y O4 Mo2 94.46(11) 2_655 1_655
Mo2 O5 Y 163.3(2) . 2_655
Mo2 O6 Y 143.90(18) . .
Mo2 O7 Y 119.27(16) . 2
Mo2 O8 Mo2 180.0 4_566 2_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y O2 2.253(3) 2_645
Y O3 2.271(3) .
Y O1 2.276(3) .
Y O6 2.302(3) .
Y O4 2.312(3) 2_645
Y O7 2.343(3) 2_545
Y O5 2.357(3) 2_645
Y Mo2 3.5441(5) 2_545
Mo1 O1 1.743(3) .
Mo1 O2 1.756(3) 4_565
Mo1 O3 1.759(3) 4_565
Mo1 O4 1.789(3) .
Mo2 O6 1.736(3) .
Mo2 O5 1.737(3) .
Mo2 O7 1.749(3) .
Mo2 O8 1.8670(3) 2
Mo2 O4 2.512(3) 1_455
Mo2 Y 3.5441(5) 2
O2 Mo1 1.756(3) 4_566
O2 Y 2.253(3) 2_655
O3 Mo1 1.759(3) 4_566
O4 Y 2.312(3) 2_655
O4 Mo2 2.512(3) 1_655
O5 Y 2.357(3) 2_655
O7 Y 2.343(3) 2
O8 Mo2 1.8669(3) 4_566
O8 Mo2 1.8669(3) 2_545
