#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/19/4001919.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_4001919
loop_
_publ_author_name
'Lin, Jian'
'Chai, Ping'
'Diefenbach, Kariem'
'Shatruk, Michael'
'Albrecht-Schmitt, Thomas E.'
_publ_section_title
;
 Challenges in the Search for Magnetic Coupling in 3d/4f Materials:
 Syntheses, Structures, and Magnetic Properties of the Lanthanide Copper
 Heterobimetallic Compounds, RE2Cu(TeO3)2(SO4)2
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2187
_journal_paper_doi               10.1021/cm500252q
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety         Lu2Cu(TeO3)2(SO4)2
_chemical_formula_sum            'Cu Lu2 O14 S2 Te2'
_chemical_formula_weight         956.80
_chemical_melting_point          N//A
_chemical_name_common            'Lutetium copper tellurite sulfate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.4340(10)
_cell_angle_beta                 106.4700(10)
_cell_angle_gamma                96.4860(10)
_cell_formula_units_Z            1
_cell_length_a                   5.3269(7)
_cell_length_b                   8.0617(10)
_cell_length_c                   8.1236(10)
_cell_measurement_reflns_used    1340
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      2.89
_cell_volume                     293.80(6)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3404
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    23.764
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    5.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             419
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0176
_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)+(0.0217P)²+0.2231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                1289
_reflns_number_total             1318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm500252q_si_002.cif
_cod_data_source_block           Lu2Cu(TeO3)2(SO4)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001919
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Lu1 Lu -0.16911(4) -0.23410(2) 0.46865(3) 0.00847(8) Uani 1 1 d .
Te1 Te -0.12575(6) 0.23563(4) 0.85578(4) 0.00934(9) Uani 1 1 d .
Cu1 Cu 0.5000 0.5000 1.0000 0.00993(16) Uani 1 2 d S
S1 S 0.4143(2) -0.27135(15) 0.73081(17) 0.0093(2) Uani 1 1 d .
O7 O -0.3834(7) -0.1792(5) 0.6807(5) 0.0162(7) Uani 1 1 d .
O5 O -0.2997(7) -0.5291(5) 0.4169(5) 0.0168(7) Uani 1 1 d .
O6 O 0.1893(7) -0.1784(5) 0.7247(5) 0.0161(7) Uani 1 1 d .
O4 O 0.5428(7) -0.2516(5) 0.9242(5) 0.0181(7) Uani 1 1 d .
O1 O 0.1114(6) 0.4254(4) 0.8477(5) 0.0113(6) Uani 1 1 d .
O2 O -0.4439(6) 0.3051(5) 0.7708(5) 0.0119(6) Uani 1 1 d .
O3 O -0.1289(6) 0.0766(4) 0.6091(5) 0.0110(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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 Lu1 O5 85.67(12) 2_456 .
O2 Lu1 O6 172.80(12) 2_456 .
O5 Lu1 O6 89.54(13) . .
O2 Lu1 O3 94.95(12) 2_456 .
O5 Lu1 O3 155.41(12) . .
O6 Lu1 O3 87.18(12) . .
O2 Lu1 O7 90.93(12) 2_456 .
O5 Lu1 O7 81.73(12) . .
O6 Lu1 O7 83.06(13) . .
O3 Lu1 O7 73.68(11) . .
O2 Lu1 O3 101.24(12) 2_456 2_556
O5 Lu1 O3 135.69(11) . 2_556
O6 Lu1 O3 85.94(12) . 2_556
O3 Lu1 O3 68.35(12) . 2_556
O7 Lu1 O3 140.88(11) . 2_556
O2 Lu1 O1 71.97(11) 2_456 2_556
O5 Lu1 O1 77.35(11) . 2_556
O6 Lu1 O1 112.21(11) . 2_556
O3 Lu1 O1 126.24(10) . 2_556
O7 Lu1 O1 153.75(11) . 2_556
O3 Lu1 O1 64.01(10) 2_556 2_556
O2 Lu1 Cu1 36.69(8) 2_456 1_444
O5 Lu1 Cu1 72.44(9) . 1_444
O6 Lu1 Cu1 145.76(8) . 1_444
O3 Lu1 Cu1 121.01(8) . 1_444
O7 Lu1 Cu1 121.21(9) . 1_444
O3 Lu1 Cu1 87.28(8) 2_556 1_444
O1 Lu1 Cu1 36.49(7) 2_556 1_444
O2 Lu1 Te1 84.81(8) 2_456 2_556
O5 Lu1 Te1 108.84(8) . 2_556
O6 Lu1 Te1 101.85(9) . 2_556
O3 Lu1 Te1 95.68(8) . 2_556
O7 Lu1 Te1 168.19(9) . 2_556
O3 Lu1 Te1 30.97(8) 2_556 2_556
O1 Lu1 Te1 33.16(7) 2_556 2_556
Cu1 Lu1 Te1 59.613(11) 1_444 2_556
O2 Lu1 Lu1 99.84(8) 2_456 2_556
O5 Lu1 Lu1 168.60(9) . 2_556
O6 Lu1 Lu1 85.83(9) . 2_556
O3 Lu1 Lu1 34.76(8) . 2_556
O7 Lu1 Lu1 107.98(8) . 2_556
O3 Lu1 Lu1 33.59(7) 2_556 2_556
O1 Lu1 Lu1 94.76(7) 2_556 2_556
Cu1 Lu1 Lu1 106.113(9) 1_444 2_556
Te1 Lu1 Lu1 62.151(7) 2_556 2_556
O3 Te1 O2 96.83(14) . .
O3 Te1 O1 85.42(14) . .
O2 Te1 O1 95.74(14) . .
O3 Te1 Lu1 39.26(9) . 2_556
O2 Te1 Lu1 101.68(10) . 2_556
O1 Te1 Lu1 46.34(9) . 2_556
O1 Cu1 O1 180.000(1) 2_667 .
O1 Cu1 O2 89.61(13) 2_667 2_567
O1 Cu1 O2 90.40(13) . 2_567
O1 Cu1 O2 90.39(13) 2_667 1_655
O1 Cu1 O2 89.60(13) . 1_655
O2 Cu1 O2 180.000(1) 2_567 1_655
O1 Cu1 O4 91.99(12) 2_667 1_565
O1 Cu1 O4 88.01(12) . 1_565
O2 Cu1 O4 82.08(13) 2_567 1_565
O2 Cu1 O4 97.92(13) 1_655 1_565
O1 Cu1 O4 88.01(12) 2_667 2_657
O1 Cu1 O4 91.99(12) . 2_657
O2 Cu1 O4 97.92(13) 2_567 2_657
O2 Cu1 O4 82.08(13) 1_655 2_657
O4 Cu1 O4 180.000(1) 1_565 2_657
O1 Cu1 Lu1 129.99(9) 2_667 2_556
O1 Cu1 Lu1 50.01(9) . 2_556
O2 Cu1 Lu1 138.77(9) 2_567 2_556
O2 Cu1 Lu1 41.23(9) 1_655 2_556
O4 Cu1 Lu1 85.13(9) 1_565 2_556
O4 Cu1 Lu1 94.87(9) 2_657 2_556
O1 Cu1 Lu1 50.01(9) 2_667 1_666
O1 Cu1 Lu1 129.99(9) . 1_666
O2 Cu1 Lu1 41.23(9) 2_567 1_666
O2 Cu1 Lu1 138.77(9) 1_655 1_666
O4 Cu1 Lu1 94.87(9) 1_565 1_666
O4 Cu1 Lu1 85.13(9) 2_657 1_666
Lu1 Cu1 Lu1 180.0 2_556 1_666
O4 S1 O5 111.7(2) . 2_546
O4 S1 O7 109.4(2) . 1_655
O5 S1 O7 109.37(19) 2_546 1_655
O4 S1 O6 110.5(2) . .
O5 S1 O6 107.5(2) 2_546 .
O7 S1 O6 108.2(2) 1_655 .
S1 O7 Lu1 143.3(2) 1_455 .
S1 O5 Lu1 145.4(2) 2_546 .
S1 O6 Lu1 128.5(2) . .
S1 O4 Cu1 123.9(2) . 1_545
Te1 O1 Cu1 119.56(16) . .
Te1 O1 Lu1 100.50(13) . 2_556
Cu1 O1 Lu1 93.50(11) . 2_556
Te1 O2 Cu1 109.75(16) . 1_455
Te1 O2 Lu1 146.91(17) . 2_456
Cu1 O2 Lu1 102.08(13) 1_455 2_456
Te1 O3 Lu1 129.38(15) . .
Te1 O3 Lu1 109.76(14) . 2_556
Lu1 O3 Lu1 111.65(12) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O2 2.214(3) 2_456
Lu1 O5 2.225(3) .
Lu1 O6 2.226(3) .
Lu1 O3 2.235(3) .
Lu1 O7 2.250(3) .
Lu1 O3 2.304(3) 2_556
Lu1 O1 2.521(3) 2_556
Lu1 Cu1 3.2842(4) 1_444
Lu1 Te1 3.4261(5) 2_556
Lu1 Lu1 3.7557(6) 2_556
Te1 O3 1.874(3) .
Te1 O2 1.880(3) .
Te1 O1 1.906(3) .
Te1 Lu1 3.4261(5) 2_556
Cu1 O1 1.957(3) 2_667
Cu1 O1 1.957(3) .
Cu1 O2 2.007(3) 2_567
Cu1 O2 2.007(3) 1_655
Cu1 O4 2.332(3) 1_565
Cu1 O4 2.332(3) 2_657
Cu1 Lu1 3.2842(4) 2_556
Cu1 Lu1 3.2842(4) 1_666
S1 O4 1.456(4) .
S1 O5 1.472(3) 2_546
S1 O7 1.482(3) 1_655
S1 O6 1.483(3) .
O7 S1 1.483(3) 1_455
O5 S1 1.472(3) 2_546
O4 Cu1 2.332(3) 1_545
O1 Lu1 2.521(3) 2_556
O2 Cu1 2.007(3) 1_455
O2 Lu1 2.214(3) 2_456
O3 Lu1 2.304(3) 2_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Lu1 O7 S1 66.0(4) 2_456 1_455
O5 Lu1 O7 S1 -19.5(4) . 1_455
O6 Lu1 O7 S1 -110.0(4) . 1_455
O3 Lu1 O7 S1 160.9(4) . 1_455
O3 Lu1 O7 S1 175.2(3) 2_556 1_455
O1 Lu1 O7 S1 17.9(6) 2_556 1_455
Cu1 Lu1 O7 S1 44.2(4) 1_444 1_455
Te1 Lu1 O7 S1 134.6(3) 2_556 1_455
Lu1 Lu1 O7 S1 166.7(3) 2_556 1_455
O2 Lu1 O5 S1 46.1(4) 2_456 2_546
O6 Lu1 O5 S1 -139.3(4) . 2_546
O3 Lu1 O5 S1 138.5(3) . 2_546
O7 Lu1 O5 S1 137.6(4) . 2_546
O3 Lu1 O5 S1 -55.6(5) 2_556 2_546
O1 Lu1 O5 S1 -26.4(4) 2_556 2_546
Cu1 Lu1 O5 S1 11.1(3) 1_444 2_546
Te1 Lu1 O5 S1 -36.9(4) 2_556 2_546
Lu1 Lu1 O5 S1 -73.4(7) 2_556 2_546
O4 S1 O6 Lu1 -157.1(2) . .
O5 S1 O6 Lu1 -34.9(3) 2_546 .
O7 S1 O6 Lu1 83.2(3) 1_655 .
O2 Lu1 O6 S1 109.4(8) 2_456 .
O5 Lu1 O6 S1 61.2(3) . .
O3 Lu1 O6 S1 -143.2(3) . .
O7 Lu1 O6 S1 142.9(3) . .
O3 Lu1 O6 S1 -74.7(3) 2_556 .
O1 Lu1 O6 S1 -15.0(3) 2_556 .
Cu1 Lu1 O6 S1 4.4(4) 1_444 .
Te1 Lu1 O6 S1 -48.0(3) 2_556 .
Lu1 Lu1 O6 S1 -108.4(2) 2_556 .
O5 S1 O4 Cu1 -11.0(3) 2_546 1_545
O7 S1 O4 Cu1 -132.3(2) 1_655 1_545
O6 S1 O4 Cu1 108.7(2) . 1_545
O3 Te1 O1 Cu1 -104.42(19) . .
O2 Te1 O1 Cu1 159.16(18) . .
Lu1 Te1 O1 Cu1 -100.17(19) 2_556 .
O3 Te1 O1 Lu1 -4.25(13) . 2_556
O2 Te1 O1 Lu1 -100.67(13) . 2_556
O1 Cu1 O1 Te1 97(29) 2_667 .
O2 Cu1 O1 Te1 -88.46(18) 2_567 .
O2 Cu1 O1 Te1 91.54(18) 1_655 .
O4 Cu1 O1 Te1 -170.53(18) 1_565 .
O4 Cu1 O1 Te1 9.47(18) 2_657 .
Lu1 Cu1 O1 Te1 104.16(19) 2_556 .
Lu1 Cu1 O1 Te1 -75.84(19) 1_666 .
O1 Cu1 O1 Lu1 -7(29) 2_667 2_556
O2 Cu1 O1 Lu1 167.38(12) 2_567 2_556
O2 Cu1 O1 Lu1 -12.62(12) 1_655 2_556
O4 Cu1 O1 Lu1 85.31(12) 1_565 2_556
O4 Cu1 O1 Lu1 -94.69(12) 2_657 2_556
Lu1 Cu1 O1 Lu1 180.0 1_666 2_556
O3 Te1 O2 Cu1 -175.21(15) . 1_455
O1 Te1 O2 Cu1 -89.15(17) . 1_455
Lu1 Te1 O2 Cu1 -135.70(12) 2_556 1_455
O3 Te1 O2 Lu1 21.4(3) . 2_456
O1 Te1 O2 Lu1 107.4(3) . 2_456
Lu1 Te1 O2 Lu1 60.9(3) 2_556 2_456
O2 Te1 O3 Lu1 -116.6(2) . .
O1 Te1 O3 Lu1 148.2(2) . .
Lu1 Te1 O3 Lu1 143.3(3) 2_556 .
O2 Te1 O3 Lu1 100.11(15) . 2_556
O1 Te1 O3 Lu1 4.86(14) . 2_556
O2 Lu1 O3 Te1 117.1(2) 2_456 .
O5 Lu1 O3 Te1 26.7(4) . .
O6 Lu1 O3 Te1 -56.0(2) . .
O7 Lu1 O3 Te1 27.5(2) . .
O3 Lu1 O3 Te1 -142.8(3) 2_556 .
O1 Lu1 O3 Te1 -171.70(16) 2_556 .
Cu1 Lu1 O3 Te1 144.55(16) 1_444 .
Te1 Lu1 O3 Te1 -157.68(19) 2_556 .
Lu1 Lu1 O3 Te1 -142.8(3) 2_556 .
O2 Lu1 O3 Lu1 -100.14(15) 2_456 2_556
O5 Lu1 O3 Lu1 169.5(2) . 2_556
O6 Lu1 O3 Lu1 86.75(15) . 2_556
O7 Lu1 O3 Lu1 170.35(17) . 2_556
O3 Lu1 O3 Lu1 0.0 2_556 2_556
O1 Lu1 O3 Lu1 -28.9(2) 2_556 2_556
Cu1 Lu1 O3 Lu1 -72.65(15) 1_444 2_556
Te1 Lu1 O3 Lu1 -14.88(13) 2_556 2_556
