Syntheses, Crystal Structures, and Properties of Six New Lanthanide(III) Transition Metal Tellurium(IV) Oxyhalides with Three Types of Structures
Yue-Ling Shen; Jiang-Gao Mao; Inorganic Chemistry 44 (2005) 5328–5335; doi:10.1021/ic050420v

data_4309282
_publ_section_title
;
Syntheses, Crystal Structures, and Properties of Six New Lanthanide(III)
Transition Metal Tellurium(IV) Oxyhalides with Three Types of Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5328
_journal_page_last               5335
_journal_paper_doi               10.1021/ic050420v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cl Cu Er O6 Te2'
_chemical_formula_weight         617.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.684(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3845(4)
_cell_length_b                   14.9040(12)
_cell_length_c                   9.1079(5)
_cell_measurement_temperature    293(2)
_cell_volume                     722.54(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0694
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2854
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    22.738
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   'psi scan method'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    5.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.034
_refine_diff_density_min         -3.054
_refine_diff_density_rms         0.645
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+99.7290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                1386
_reflns_number_total             1748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050420vsi20050321_070356.cif
_cod_data_source_block           ErCuTe2O6Cl
_cod_database_code               4309282