#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/19/4001909.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_4001909
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         Nd2Cu(TeO3)2(SO4)2
_chemical_formula_sum            'Cu Nd2 O14 S2 Te2'
_chemical_formula_weight         895.34
_chemical_melting_point          N//A
_chemical_name_common            'Neodymium 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                62.2680(10)
_cell_angle_beta                 74.0220(10)
_cell_angle_gamma                85.4990(10)
_cell_formula_units_Z            1
_cell_length_a                   5.2397(5)
_cell_length_b                   8.0080(8)
_cell_length_c                   8.3010(8)
_cell_measurement_reflns_used    1355
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.530
_cell_measurement_theta_min      2.88
_cell_volume                     295.88(5)
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0227
_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            3400
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    15.688
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    5.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             397
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.758
_refine_diff_density_min         -2.945
_refine_diff_density_rms         0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0219
_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)+(0.0276P)²+0.9325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                1326
_reflns_number_total             1332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm500252q_si_002.cif
_cod_data_source_block           Nd2Cu(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               4001909
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
Nd1 Nd 1.07395(4) 0.24975(3) 0.01852(3) 0.00689(9) Uani 1 1 d .
Te1 Te 0.51021(5) 0.26669(4) 0.35096(4) 0.00706(10) Uani 1 1 d .
Cu1 Cu 0.0000 0.0000 0.5000 0.00783(15) Uani 1 2 d S
S1 S -0.2488(2) 0.25474(14) 0.74253(14) 0.0078(2) Uani 1 1 d .
O7 O -0.1413(7) 0.4151(4) 0.7505(5) 0.0156(7) Uani 1 1 d .
O4 O -0.1287(6) 0.2510(5) 0.5632(4) 0.0133(6) Uani 1 1 d .
O6 O -0.5397(7) 0.2615(5) 0.7760(5) 0.0160(7) Uani 1 1 d .
O5 O -0.1790(7) 0.0839(4) 0.9020(5) 0.0130(6) Uani 1 1 d .
O3 O 0.7365(6) 0.4355(4) 0.1169(4) 0.0106(6) Uani 1 1 d .
O2 O 0.2717(6) 0.1861(4) 0.2644(4) 0.0098(6) Uani 1 1 d .
O1 O 0.7459(6) 0.0728(4) 0.3481(4) 0.0087(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
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'
Cu Cu 0.3201 1.2651 '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'
Nd Nd -0.1943 3.0179 '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 Nd1 O3 84.81(11) 1_655 2_765
O2 Nd1 O6 100.15(11) 1_655 1_754
O3 Nd1 O6 76.64(11) 2_765 1_754
O2 Nd1 O3 92.71(11) 1_655 .
O3 Nd1 O3 72.12(12) 2_765 .
O6 Nd1 O3 144.87(11) 1_754 .
O2 Nd1 O5 81.79(10) 1_655 2_656
O3 Nd1 O5 144.28(11) 2_765 2_656
O6 Nd1 O5 73.40(12) 1_754 2_656
O3 Nd1 O5 141.25(11) . 2_656
O2 Nd1 O7 162.73(11) 1_655 1_654
O3 Nd1 O7 80.14(11) 2_765 1_654
O6 Nd1 O7 84.62(11) 1_754 1_654
O3 Nd1 O7 74.68(11) . 1_654
O5 Nd1 O7 115.43(10) 2_656 1_654
O2 Nd1 O5 141.54(10) 1_655 1_654
O3 Nd1 O5 133.34(10) 2_765 1_654
O6 Nd1 O5 87.07(11) 1_754 1_654
O3 Nd1 O5 102.84(10) . 1_654
O5 Nd1 O5 64.03(12) 2_656 1_654
O7 Nd1 O5 54.71(10) 1_654 1_654
O2 Nd1 O1 67.87(10) 1_655 .
O3 Nd1 O1 125.39(10) 2_765 .
O6 Nd1 O1 151.45(11) 1_754 .
O3 Nd1 O1 63.49(10) . .
O5 Nd1 O1 79.14(10) 2_656 .
O7 Nd1 O1 114.72(11) 1_654 .
O5 Nd1 O1 87.86(10) 1_654 .
O2 Nd1 S1 168.68(8) 1_655 1_654
O3 Nd1 S1 106.33(8) 2_765 1_654
O6 Nd1 S1 84.68(8) 1_754 1_654
O3 Nd1 S1 88.96(8) . 1_654
O5 Nd1 S1 89.90(8) 2_656 1_654
O7 Nd1 S1 26.96(7) 1_654 1_654
O5 Nd1 S1 27.76(7) 1_654 1_654
O1 Nd1 S1 103.12(7) . 1_654
O2 Nd1 Cu1 35.08(7) 1_655 1_655
O3 Nd1 Cu1 112.75(8) 2_765 1_655
O6 Nd1 Cu1 125.72(8) 1_754 1_655
O3 Nd1 Cu1 81.94(7) . 1_655
O5 Nd1 Cu1 71.64(7) 2_656 1_655
O7 Nd1 Cu1 148.38(8) 1_654 1_655
O5 Nd1 Cu1 112.25(7) 1_654 1_655
O1 Nd1 Cu1 33.99(7) . 1_655
S1 Nd1 Cu1 134.55(2) 1_654 1_655
O2 Nd1 Te1 81.41(8) 1_655 .
O3 Nd1 Te1 99.88(8) 2_765 .
O6 Nd1 Te1 175.97(8) 1_754 .
O3 Nd1 Te1 31.11(7) . .
O5 Nd1 Te1 110.56(8) 2_656 .
O7 Nd1 Te1 92.83(8) 1_654 .
O5 Nd1 Te1 94.00(8) 1_654 .
O1 Nd1 Te1 32.56(7) . .
S1 Nd1 Te1 94.46(2) 1_654 .
Cu1 Nd1 Te1 57.360(7) 1_655 .
O2 Nd1 Nd1 88.51(8) 1_655 2_765
O3 Nd1 Nd1 36.39(8) 2_765 2_765
O6 Nd1 Nd1 111.59(9) 1_754 2_765
O3 Nd1 Nd1 35.73(7) . 2_765
O5 Nd1 Nd1 169.84(7) 2_656 2_765
O7 Nd1 Nd1 74.35(7) 1_654 2_765
O5 Nd1 Nd1 124.03(7) 1_654 2_765
O1 Nd1 Nd1 94.42(7) . 2_765
S1 Nd1 Nd1 99.277(19) 1_654 2_765
Cu1 Nd1 Nd1 98.621(8) 1_655 2_765
Te1 Nd1 Nd1 64.627(7) . 2_765
O3 Te1 O2 99.50(13) . .
O3 Te1 O1 88.12(13) . .
O2 Te1 O1 92.30(14) . .
O3 Te1 Cu1 138.09(10) . .
O2 Te1 Cu1 38.60(9) . .
O1 Te1 Cu1 93.13(9) . .
O3 Te1 Nd1 41.90(10) . .
O2 Te1 Nd1 94.53(10) . .
O1 Te1 Nd1 46.49(9) . .
Cu1 Te1 Nd1 121.916(10) . .
O1 Cu1 O1 180.0 2_656 1_455
O1 Cu1 O2 87.61(12) 2_656 2_556
O1 Cu1 O2 92.39(12) 1_455 2_556
O1 Cu1 O2 92.39(12) 2_656 .
O1 Cu1 O2 87.61(12) 1_455 .
O2 Cu1 O2 180.0 2_556 .
O1 Cu1 O4 87.81(12) 2_656 2_556
O1 Cu1 O4 92.19(12) 1_455 2_556
O2 Cu1 O4 86.86(12) 2_556 2_556
O2 Cu1 O4 93.14(12) . 2_556
O1 Cu1 O4 92.19(12) 2_656 .
O1 Cu1 O4 87.81(12) 1_455 .
O2 Cu1 O4 93.14(12) 2_556 .
O2 Cu1 O4 86.86(12) . .
O4 Cu1 O4 180.0 2_556 .
O1 Cu1 Te1 61.60(9) 2_656 .
O1 Cu1 Te1 118.40(9) 1_455 .
O2 Cu1 Te1 144.82(8) 2_556 .
O2 Cu1 Te1 35.18(8) . .
O4 Cu1 Te1 107.06(8) 2_556 .
O4 Cu1 Te1 72.94(8) . .
O1 Cu1 Te1 118.40(9) 2_656 2_556
O1 Cu1 Te1 61.60(9) 1_455 2_556
O2 Cu1 Te1 35.18(8) 2_556 2_556
O2 Cu1 Te1 144.82(8) . 2_556
O4 Cu1 Te1 72.94(8) 2_556 2_556
O4 Cu1 Te1 107.06(8) . 2_556
Te1 Cu1 Te1 180.0 . 2_556
O1 Cu1 Nd1 47.44(9) 2_656 2_656
O1 Cu1 Nd1 132.56(9) 1_455 2_656
O2 Cu1 Nd1 41.87(8) 2_556 2_656
O2 Cu1 Nd1 138.13(8) . 2_656
O4 Cu1 Nd1 96.00(8) 2_556 2_656
O4 Cu1 Nd1 84.00(8) . 2_656
Te1 Cu1 Nd1 103.533(6) . 2_656
Te1 Cu1 Nd1 76.467(6) 2_556 2_656
O1 Cu1 Nd1 132.56(9) 2_656 1_455
O1 Cu1 Nd1 47.44(9) 1_455 1_455
O2 Cu1 Nd1 138.13(8) 2_556 1_455
O2 Cu1 Nd1 41.87(8) . 1_455
O4 Cu1 Nd1 84.00(8) 2_556 1_455
O4 Cu1 Nd1 96.00(8) . 1_455
Te1 Cu1 Nd1 76.467(6) . 1_455
Te1 Cu1 Nd1 103.533(6) 2_556 1_455
Nd1 Cu1 Nd1 180.0 2_656 1_455
O4 S1 O6 110.00(19) . .
O4 S1 O7 112.6(2) . .
O6 S1 O7 109.9(2) . .
O4 S1 O5 110.2(2) . .
O6 S1 O5 110.3(2) . .
O7 S1 O5 103.68(19) . .
O4 S1 Nd1 124.71(14) . 1_456
O6 S1 Nd1 125.29(14) . 1_456
O7 S1 Nd1 50.79(13) . 1_456
O5 S1 Nd1 52.92(13) . 1_456
S1 O7 Nd1 102.24(16) . 1_456
S1 O4 Cu1 130.6(2) . .
S1 O6 Nd1 139.2(2) . 1_356
S1 O5 Nd1 138.26(19) . 2_656
S1 O5 Nd1 99.32(16) . 1_456
Nd1 O5 Nd1 115.97(12) 2_656 1_456
Te1 O3 Nd1 135.60(16) . 2_765
Te1 O3 Nd1 106.99(13) . .
Nd1 O3 Nd1 107.88(12) 2_765 .
Te1 O2 Cu1 106.23(14) . .
Te1 O2 Nd1 148.02(16) . 1_455
Cu1 O2 Nd1 103.05(12) . 1_455
Te1 O1 Cu1 119.08(15) . 1_655
Te1 O1 Nd1 100.95(12) . .
Cu1 O1 Nd1 98.56(12) 1_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.369(3) 1_655
Nd1 O3 2.397(3) 2_765
Nd1 O6 2.402(3) 1_754
Nd1 O3 2.435(3) .
Nd1 O5 2.491(3) 2_656
Nd1 O7 2.526(3) 1_654
Nd1 O5 2.575(3) 1_654
Nd1 O1 2.576(3) .
Nd1 S1 3.1857(11) 1_654
Nd1 Cu1 3.4574(4) 1_655
Nd1 Te1 3.4866(4) .
Nd1 Nd1 3.9059(6) 2_765
Te1 O3 1.883(3) .
Te1 O2 1.884(3) .
Te1 O1 1.911(3) .
Te1 Cu1 3.1392(3) .
Cu1 O1 1.955(3) 2_656
Cu1 O1 1.955(3) 1_455
Cu1 O2 2.040(3) 2_556
Cu1 O2 2.040(3) .
Cu1 O4 2.312(3) 2_556
Cu1 O4 2.312(3) .
Cu1 Te1 3.1392(3) 2_556
Cu1 Nd1 3.4574(4) 2_656
Cu1 Nd1 3.4574(4) 1_455
S1 O4 1.461(3) .
S1 O6 1.473(3) .
S1 O7 1.478(3) .
S1 O5 1.504(3) .
S1 Nd1 3.1856(10) 1_456
O7 Nd1 2.526(3) 1_456
O6 Nd1 2.402(3) 1_356
O5 Nd1 2.491(3) 2_656
O5 Nd1 2.575(3) 1_456
O3 Nd1 2.397(3) 2_765
O2 Nd1 2.369(3) 1_455
O1 Cu1 1.955(3) 1_655
