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
Lin, Jian; Chai, Ping; Diefenbach, Kariem; Shatruk, Michael; Albrecht-Schmitt, Thomas E.; Chemistry of Materials 26 (2014) 2187–; doi:10.1021/cm500252q

data_4001912
_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         Gd2Cu(TeO3)2(SO4)2
_chemical_formula_sum            'Cu Gd2 O14 S2 Te2'
_chemical_formula_weight         921.36
_chemical_melting_point          N//A
_chemical_name_common            'Gadolinium 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                62.3440(10)
_cell_angle_beta                 74.0310(10)
_cell_angle_gamma                85.3190(10)
_cell_formula_units_Z            1
_cell_length_a                   5.1886(7)
_cell_length_b                   7.8776(11)
_cell_length_c                   8.1516(11)
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.460
_cell_volume                     283.32(7)
_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      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0205
_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            3369
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    18.926
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    5.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             405
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.221
_refine_diff_density_min         -2.836
_refine_diff_density_rms         0.335
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0238
_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/[\s^2^(Fo^2^)+(0.0244P)^2^+3.1569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                1271
_reflns_number_total             1287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm500252q_si_002.cif
_cod_data_source_block           Gd2Cu(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               4001912