#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:37:45 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175973 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/32/7223244.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_7223244
loop_
_publ_author_name
'Xiao, Bin'
'Schlenz, Hartmut'
'Bosbach, Dirk'
'Suleimanov, Evgeny V.'
'Alekseev, Evgeny V.'
_publ_section_title
;
 The structural effects of alkaline- and rare-earth element incorporation
 into thorium molybdates
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              113
_journal_paper_doi               10.1039/C5CE02040A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'Mo18 Nd4 O72 Th6'
_chemical_formula_weight         4848.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-16 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   17.556(3)
_cell_length_b                   17.556(3)
_cell_length_c                   6.2713(10)
_cell_measurement_reflns_used    2817
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.7471
_cell_measurement_theta_min      3.2471
_cell_volume                     1673.9(5)
_computing_cell_refinement
;
'Wed Jul 17 08:54:07 2013'
;
_computing_data_collection
;
'Wed Jul 17 08:54:07 2013'
;
_computing_data_reduction
;
'Wed Jul 17 08:54:07 2013'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9834
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_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  0.1405
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            19895
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    19.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Wed Jul 17 08:54:07 2013'
;
_exptl_crystal_colour
;
'Wed Jul 17 08:54:07 2013'
;
_exptl_crystal_density_diffrn    4.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
'Wed Jul 17 08:54:07 2013'
;
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         3.201
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1506
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0414
_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)+(0.0509P)²+0.3353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                512
_reflns_number_total             1506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02040a2.cif
_cod_data_source_block           Mo9Nd2O36Th3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223242--7223245.cif.
;
_cod_database_code               7223244
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Nd1 Nd 0.0000 0.0000 0.5000 0.0233(14) Uani 0.672(10) 6 d SP
Nd2 Nd 0.6667 0.3333 0.5023(6) 0.0242(8) Uani 0.683(6) 3 d SP
Th1 Th 0.33347(7) 0.00030(7) 0.7500 0.0145(2) Uani 1 2 d S
Mo1 Mo 0.59974(15) 0.10199(15) 0.7500 0.0181(5) Uani 1 2 d S
Mo2 Mo -0.23156(14) -0.16485(15) 0.2500 0.0151(5) Uani 1 2 d S
Mo3 Mo 0.43546(16) 0.16935(14) 0.2500 0.0168(5) Uani 1 2 d S
O1 O -0.2482(10) -0.2285(9) 0.473(3) 0.043(4) Uani 1 1 d U
O2 O 0.4228(10) 0.1103(9) 0.487(2) 0.043(4) Uani 1 1 d U
O3 O -0.3044(10) -0.1244(11) 0.2500 0.020(4) Uani 1 2 d SU
O4 O 0.4873(13) 0.0305(13) 0.7500 0.035(5) Uani 1 2 d SU
O5 O 0.6476(10) 0.0867(11) 0.525(2) 0.051(4) Uani 1 1 d U
O6 O 0.3634(13) 0.2082(13) 0.2500 0.039(5) Uani 1 2 d SU
O7 O -0.1245(14) -0.0809(16) 0.2500 0.053(6) Uani 1 2 d SU
O8 O 0.6225(14) 0.2150(13) 0.7500 0.041(5) Uani 1 2 d SU
O9 O 0.5471(12) 0.2602(13) 0.2500 0.035(5) Uani 1 2 d SU
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'
Nd Nd -0.1943 3.0179 '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'
Th Th -7.2400 8.8979 '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
O7 Nd1 O7 179.998(1) 9_556 3
O7 Nd1 O7 84.3(5) 9_556 8_556
O7 Nd1 O7 95.7(5) 3 8_556
O7 Nd1 O7 95.7(5) 9_556 .
O7 Nd1 O7 84.3(5) 3 .
O7 Nd1 O7 95.7(5) 8_556 .
O7 Nd1 O7 84.3(5) 9_556 7_556
O7 Nd1 O7 95.7(5) 3 7_556
O7 Nd1 O7 84.3(5) 8_556 7_556
O7 Nd1 O7 179.998(1) . 7_556
O7 Nd1 O7 95.7(5) 9_556 2
O7 Nd1 O7 84.3(5) 3 2
O7 Nd1 O7 179.999(1) 8_556 2
O7 Nd1 O7 84.3(5) . 2
O7 Nd1 O7 95.7(5) 7_556 2
O7 Nd1 Nd1 50.8(3) 9_556 4
O7 Nd1 Nd1 129.2(3) 3 4
O7 Nd1 Nd1 50.8(3) 8_556 4
O7 Nd1 Nd1 129.2(3) . 4
O7 Nd1 Nd1 50.8(3) 7_556 4
O7 Nd1 Nd1 129.2(3) 2 4
O7 Nd1 Nd1 129.2(3) 9_556 4_554
O7 Nd1 Nd1 50.8(3) 3 4_554
O7 Nd1 Nd1 129.2(3) 8_556 4_554
O7 Nd1 Nd1 50.8(3) . 4_554
O7 Nd1 Nd1 129.2(3) 7_556 4_554
O7 Nd1 Nd1 50.8(3) 2 4_554
Nd1 Nd1 Nd1 180.0 4 4_554
O8 Nd2 O8 82.4(5) 2_655 .
O8 Nd2 O8 82.4(5) 2_655 3_665
O8 Nd2 O8 82.4(5) . 3_665
O8 Nd2 O9 98.4(6) 2_655 2_655
O8 Nd2 O9 97.4(6) . 2_655
O8 Nd2 O9 179.2(8) 3_665 2_655
O8 Nd2 O9 179.2(8) 2_655 .
O8 Nd2 O9 98.4(6) . .
O8 Nd2 O9 97.4(6) 3_665 .
O9 Nd2 O9 81.9(5) 2_655 .
O8 Nd2 O9 97.4(6) 2_655 3_665
O8 Nd2 O9 179.2(8) . 3_665
O8 Nd2 O9 98.4(6) 3_665 3_665
O9 Nd2 O9 81.9(5) 2_655 3_665
O9 Nd2 O9 81.9(5) . 3_665
O8 Nd2 Nd2 49.5(3) 2_655 10_557
O8 Nd2 Nd2 49.5(3) . 10_557
O8 Nd2 Nd2 49.5(3) 3_665 10_557
O9 Nd2 Nd2 130.8(3) 2_655 10_557
O9 Nd2 Nd2 130.8(3) . 10_557
O9 Nd2 Nd2 130.8(3) 3_665 10_557
O8 Nd2 Nd2 130.5(3) 2_655 10_556
O8 Nd2 Nd2 130.5(3) . 10_556
O8 Nd2 Nd2 130.5(3) 3_665 10_556
O9 Nd2 Nd2 49.2(3) 2_655 10_556
O9 Nd2 Nd2 49.2(3) . 10_556
O9 Nd2 Nd2 49.2(3) 3_665 10_556
Nd2 Nd2 Nd2 180.0 10_557 10_556
O2 Th1 O2 85.7(7) 10_557 .
O2 Th1 O1 138.0(5) 10_557 2
O2 Th1 O1 76.7(5) . 2
O2 Th1 O1 76.7(5) 10_557 11_557
O2 Th1 O1 138.0(5) . 11_557
O1 Th1 O1 91.5(7) 2 11_557
O2 Th1 O5 138.1(6) 10_557 7_656
O2 Th1 O5 77.4(5) . 7_656
O1 Th1 O5 74.5(5) 2 7_656
O1 Th1 O5 138.5(5) 11_557 7_656
O2 Th1 O5 77.4(5) 10_557 4_655
O2 Th1 O5 138.1(6) . 4_655
O1 Th1 O5 138.5(5) 2 4_655
O1 Th1 O5 74.5(5) 11_557 4_655
O5 Th1 O5 90.3(7) 7_656 4_655
O2 Th1 O3 68.5(4) 10_557 7_556
O2 Th1 O3 68.5(4) . 7_556
O1 Th1 O3 69.6(4) 2 7_556
O1 Th1 O3 69.6(4) 11_557 7_556
O5 Th1 O3 134.9(4) 7_656 7_556
O5 Th1 O3 134.9(4) 4_655 7_556
O2 Th1 O4 68.2(5) 10_557 .
O2 Th1 O4 68.2(5) . .
O1 Th1 O4 134.3(4) 2 .
O1 Th1 O4 134.3(4) 11_557 .
O5 Th1 O4 70.0(5) 7_656 .
O5 Th1 O4 70.0(5) 4_655 .
O3 Th1 O4 119.6(7) 7_556 .
O2 Th1 O6 137.2(3) 10_557 8_556
O2 Th1 O6 137.2(3) . 8_556
O1 Th1 O6 69.7(4) 2 8_556
O1 Th1 O6 69.7(4) 11_557 8_556
O5 Th1 O6 68.8(5) 7_656 8_556
O5 Th1 O6 68.8(5) 4_655 8_556
O3 Th1 O6 120.3(7) 7_556 8_556
O4 Th1 O6 120.1(7) . 8_556
O5 Mo1 O5 109.2(10) . 10_557
O5 Mo1 O4 110.7(6) . .
O5 Mo1 O4 110.7(6) 10_557 .
O5 Mo1 O8 108.1(7) . .
O5 Mo1 O8 108.1(7) 10_557 .
O4 Mo1 O8 109.9(10) . .
O1 Mo2 O1 108.6(10) 10_556 .
O1 Mo2 O7 108.4(7) 10_556 .
O1 Mo2 O7 108.4(7) . .
O1 Mo2 O3 110.1(5) 10_556 .
O1 Mo2 O3 110.1(5) . .
O7 Mo2 O3 111.2(10) . .
O6 Mo3 O2 109.5(6) . 10_556
O6 Mo3 O2 109.5(6) . .
O2 Mo3 O2 115.1(9) 10_556 .
O6 Mo3 O9 109.9(10) . .
O2 Mo3 O9 106.4(6) 10_556 .
O2 Mo3 O9 106.4(6) . .
Mo2 O1 Th1 156.2(8) . 3
Mo3 O2 Th1 152.1(9) . .
Mo2 O3 Th1 150.9(9) . 7_556
Mo1 O4 Th1 151.8(11) . .
Mo1 O5 Th1 154.7(9) . 7_656
Mo3 O6 Th1 150.7(11) . 9_556
Mo2 O7 Nd1 140.0(4) . 4_554
Mo2 O7 Nd1 140.0(4) . .
Nd1 O7 Nd1 78.4(6) 4_554 .
Mo1 O8 Nd2 138.3(4) . 10_557
Mo1 O8 Nd2 138.3(4) . .
Nd2 O8 Nd2 81.0(6) 10_557 .
Mo3 O9 Nd2 137.6(4) . .
Mo3 O9 Nd2 137.6(4) . 10_556
Nd2 O9 Nd2 81.6(6) . 10_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O7 2.480(17) 9_556
Nd1 O7 2.480(17) 3
Nd1 O7 2.480(17) 8_556
Nd1 O7 2.480(17) .
Nd1 O7 2.480(17) 7_556
Nd1 O7 2.480(17) 2
Nd1 Nd1 3.1356(5) 4
Nd1 Nd1 3.1356(5) 4_554
Nd2 O8 2.391(15) 2_655
Nd2 O8 2.391(15) .
Nd2 O8 2.391(15) 3_665
Nd2 O9 2.421(14) 2_655
Nd2 O9 2.421(15) .
Nd2 O9 2.422(14) 3_665
Nd2 Nd2 3.106(7) 10_557
Nd2 Nd2 3.165(7) 10_556
Th1 O2 2.424(14) 10_557
Th1 O2 2.424(14) .
Th1 O1 2.428(15) 2
Th1 O1 2.428(15) 11_557
Th1 O5 2.435(16) 7_656
Th1 O5 2.435(16) 4_655
Th1 O3 2.474(16) 7_556
Th1 O4 2.48(2) .
Th1 O6 2.51(2) 8_556
Mo1 O5 1.730(15) .
Mo1 O5 1.730(15) 10_557
Mo1 O4 1.73(2) .
Mo1 O8 1.82(2) .
Mo2 O1 1.721(15) 10_556
Mo2 O1 1.721(15) .
Mo2 O7 1.71(2) .
Mo2 O3 1.746(16) .
Mo3 O6 1.71(2) .
Mo3 O2 1.762(14) 10_556
Mo3 O2 1.762(14) .
Mo3 O9 1.806(19) .
O1 Th1 2.428(15) 3
O3 Th1 2.473(16) 7_556
O5 Th1 2.435(16) 7_656
O6 Th1 2.51(2) 9_556
O7 Nd1 2.480(17) 4_554
O8 Nd2 2.391(15) 10_557
O9 Nd2 2.422(14) 10_556
