#------------------------------------------------------------------------------
#$Date: 2021-04-19 12:09:08 +0300 (Mon, 19 Apr 2021) $
#$Revision: 264305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/19/1561915.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_1561915
loop_
_publ_author_name
'Schneemeyer, L.F.'
'Siegrist, T.'
'Besara, T.'
'Lundberg, M.'
'Sun, J.'
'Singh, D.J.'
_publ_section_title
;
 A family of rare earth molybdenum bronzes: Oxides consisting of periodic
 arrays of interacting magnetic units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              178
_journal_page_last               185
_journal_paper_doi               10.1016/j.jssc.2015.03.028
_journal_volume                  227
_journal_year                    2015
_chemical_absolute_configuration .
_chemical_formula_moiety         'Ce1 Mo16 O44'
_chemical_formula_sum            'Ce Mo16 O44'
_chemical_formula_weight         2379.13
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.7796(4)
_cell_length_b                   10.7796(4)
_cell_length_c                   27.5862(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2776.05(19)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'CRYSTALS (Betteridge et al., 2003)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.556
_diffrn_measured_fraction_theta_max 0.548
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.127
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6128
_diffrn_reflns_theta_full        25.365
_diffrn_reflns_theta_max         66.750
_diffrn_reflns_theta_min         12.971
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.541
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
 Gaussian Integration (Busing and Levy, 1957) 
;
_exptl_crystal_colour            'metallic yellow'
_exptl_crystal_density_diffrn    4.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3246.000
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0615
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         3006
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.0013722
_refine_ls_shift/su_mean         0.0000833
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 3.09 -8.71 0.665 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0277
_refine_ls_wR_factor_gt          0.0224
_refine_ls_wR_factor_ref         0.0224
_reflns_limit_h_max              13
_reflns_limit_h_min              -27
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              71
_reflns_limit_l_min              0
_reflns_number_gt                3006
_reflns_number_total             6128
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.52
_oxford_diffrn_Wilson_scale      33.47
_oxford_refine_ls_r_factor_ref   0.0612
_oxford_refine_ls_scale          0.1847(2)
_oxford_reflns_number_all        6128
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            JSSC-2015-227-178.cif
_cod_data_source_block           CeMo16O44
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Heavy' was changed to
'heavy' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'Ce1 Mo16 O44'
_cod_database_code               1561915
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
-y,x-y,z
y,-x+y,-z
-y+1/3,x-y+2/3,z+2/3
y+1/3,-x+y+2/3,-z+2/3
-y+2/3,x-y+1/3,z+1/3
y+2/3,-x+y+1/3,-z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ce1 Ce 0.0000 0.0000 0.0000 0.0075 1.0000 Uani S T . . . .
Mo2 Mo 0.0000 0.0000 0.382878(15) 0.0058 1.0000 Uani S T . . . .
Mo3 Mo 0.0000 0.0000 0.148018(14) 0.0064 1.0000 Uani S T . . . .
Mo4 Mo 0.01597(2) 0.46188(3) 0.127467(8) 0.0058 1.0000 Uani . . . . . .
Mo5 Mo 0.38946(2) 0.21933(3) 0.047998(8) 0.0063 1.0000 Uani . . . . . .
O6 O 0.3474(3) 0.0644(3) 0.08327(10) 0.0126 1.0000 Uani . . . . . .
O7 O 0.0000 0.0000 0.08541(18) 0.0184 1.0000 Uani S T . . . .
O8 O 0.1104(2) 0.3965(3) 0.16665(8) 0.0091 1.0000 Uani . . . . . .
O9 O 0.2319(3) 0.2078(3) 0.02744(10) 0.0133 1.0000 Uani . . . . . .
O10 O 0.1684(3) 0.1008(3) 0.33488(9) 0.0127 1.0000 Uani . . . . . .
O11 O 0.0604(3) 0.1637(2) 0.41974(8) 0.0099 1.0000 Uani . . . . . .
O12 O 0.1508(3) 0.1597(3) 0.16827(10) 0.0131 1.0000 Uani . . . . . .
O13 O 0.0421(3) 0.2243(3) 0.24908(11) 0.0142 1.0000 Uani . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Ce -0.2486 2.6331 21.1671 2.8122 19.7695 0.2268 11.8513 17.6083 3.3305 127.1130
1.8626 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O9 7_555 Ce1 . O9 8_555 179.995 yes
O9 7_555 Ce1 . O9 13_555 111.24(6) yes
O9 8_555 Ce1 . O9 13_555 68.76(6) yes
O9 7_555 Ce1 . O9 2_555 68.76(6) yes
O9 8_555 Ce1 . O9 2_555 111.24(6) yes
O9 13_555 Ce1 . O9 2_555 68.76(6) yes
O9 7_555 Ce1 . O9 14_555 68.76(6) yes
O9 8_555 Ce1 . O9 14_555 111.24(6) yes
O9 13_555 Ce1 . O9 14_555 179.995 yes
O9 2_555 Ce1 . O9 14_555 111.24(6) yes
O9 7_555 Ce1 . O7 14_555 107.64(6) yes
O9 8_555 Ce1 . O7 14_555 72.36(6) yes
O9 13_555 Ce1 . O7 14_555 107.64(6) yes
O9 2_555 Ce1 . O7 14_555 72.36(6) yes
O9 14_555 Ce1 . O7 14_555 72.36(6) yes
O9 7_555 Ce1 . O7 . 72.36(6) yes
O9 8_555 Ce1 . O7 . 107.64(6) yes
O9 13_555 Ce1 . O7 . 72.36(6) yes
O9 2_555 Ce1 . O7 . 107.64(6) yes
O9 14_555 Ce1 . O7 . 107.64(6) yes
O9 7_555 Ce1 . O9 . 111.24(6) yes
O9 8_555 Ce1 . O9 . 68.76(6) yes
O9 13_555 Ce1 . O9 . 111.24(6) yes
O9 2_555 Ce1 . O9 . 179.995 yes
O9 14_555 Ce1 . O9 . 68.76(6) yes
O7 14_555 Ce1 . O7 . 179.995 yes
O7 14_555 Ce1 . O9 . 107.64(6) yes
O7 . Ce1 . O9 . 72.36(6) yes
O10 7_555 Mo2 . O10 13_555 83.24(11) yes
O10 7_555 Mo2 . O11 13_555 173.21(10) yes
O10 13_555 Mo2 . O11 13_555 93.03(11) yes
O10 7_555 Mo2 . O11 7_555 93.03(11) yes
O10 13_555 Mo2 . O11 7_555 90.70(11) yes
O11 13_555 Mo2 . O11 7_555 92.68(10) yes
O10 7_555 Mo2 . O10 . 83.24(11) yes
O10 13_555 Mo2 . O10 . 83.24(11) yes
O11 13_555 Mo2 . O10 . 90.70(11) yes
O11 7_555 Mo2 . O10 . 173.21(10) yes
O10 7_555 Mo2 . O11 . 90.70(11) yes
O10 13_555 Mo2 . O11 . 173.21(10) yes
O11 13_555 Mo2 . O11 . 92.68(10) yes
O11 7_555 Mo2 . O11 . 92.68(10) yes
O10 . Mo2 . O11 . 93.03(11) yes
O12 7_555 Mo3 . O12 13_555 110.48(9) yes
O12 7_555 Mo3 . O7 . 108.44(9) yes
O12 13_555 Mo3 . O7 . 108.44(9) yes
O12 7_555 Mo3 . O12 . 110.48(9) yes
O12 13_555 Mo3 . O12 . 110.48(9) yes
O7 . Mo3 . O12 . 108.44(9) yes
O13 12_455 Mo4 . O6 7_555 83.95(11) yes
O13 12_455 Mo4 . O12 12_455 83.44(11) yes
O6 7_555 Mo4 . O12 12_455 83.78(10) yes
O13 12_455 Mo4 . O8 12_455 89.93(11) yes
O6 7_555 Mo4 . O8 12_455 172.14(11) yes
O12 12_455 Mo4 . O8 12_455 90.65(10) yes
O13 12_455 Mo4 . O11 9_554 89.85(11) yes
O6 7_555 Mo4 . O11 9_554 91.40(11) yes
O12 12_455 Mo4 . O11 9_554 172.10(11) yes
O8 12_455 Mo4 . O11 9_554 93.51(11) yes
O13 12_455 Mo4 . O8 . 174.24(11) yes
O6 7_555 Mo4 . O8 . 92.45(11) yes
O12 12_455 Mo4 . O8 . 91.72(10) yes
O8 12_455 Mo4 . O8 . 93.26(10) yes
O11 9_554 Mo4 . O8 . 94.74(10) yes
O13 18_555 Mo5 . O10 6_555 108.40(13) yes
O13 18_555 Mo5 . O6 . 109.62(13) yes
O10 6_555 Mo5 . O6 . 110.28(13) yes
O13 18_555 Mo5 . O9 . 109.35(13) yes
O10 6_555 Mo5 . O9 . 109.93(13) yes
O6 . Mo5 . O9 . 109.25(13) yes
Mo4 13_555 O6 . Mo5 . 140.29(14) yes
Ce1 . O7 . Mo3 . 179.993 yes
Mo4 18_555 O8 . Mo4 . 174.28(15) yes
Ce1 . O9 . Mo5 . 131.89(15) yes
Mo2 . O10 . Mo5 6_555 156.40(15) yes
Mo2 . O11 . Mo4 17_455 175.26(15) yes
Mo4 18_555 O12 . Mo3 . 145.56(14) yes
Mo4 18_555 O13 . Mo5 12_455 163.47(18) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ce1 . O9 7_555 2.498(3) yes
Ce1 . O9 8_555 2.498(3) yes
Ce1 . O9 13_555 2.498(3) yes
Ce1 . O9 2_555 2.498(3) yes
Ce1 . O9 14_555 2.498(3) yes
Ce1 . O7 14_555 2.356(5) yes
Ce1 . O7 . 2.356(5) yes
Ce1 . O9 . 2.498(3) yes
Mo2 . O10 7_555 2.063(2) yes
Mo2 . O10 13_555 2.063(2) yes
Mo2 . O11 13_555 1.850(2) yes
Mo2 . O11 7_555 1.850(2) yes
Mo2 . O10 . 2.063(2) yes
Mo2 . O11 . 1.850(2) yes
Mo3 . O12 7_555 1.766(2) yes
Mo3 . O12 13_555 1.766(2) yes
Mo3 . O7 . 1.727(5) yes
Mo3 . O12 . 1.766(2) yes
Mo4 . O13 12_455 2.086(3) yes
Mo4 . O6 7_555 2.070(3) yes
Mo4 . O12 12_455 2.069(2) yes
Mo4 . O8 12_455 1.857(2) yes
Mo4 . O11 9_554 1.847(2) yes
Mo4 . O8 . 1.850(2) yes
Mo5 . O13 18_555 1.777(2) yes
Mo5 . O10 6_555 1.760(2) yes
Mo5 . O6 . 1.784(3) yes
Mo5 . O9 . 1.736(3) yes
loop_
_oxford_twin_element_scale_factors
0.0062(5)
0.9938(5)
