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_4309286
_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            'Cl3 Cu Nd4 O15 Te5'
_chemical_formula_weight         1624.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 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                 103.573(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.719(8)
_cell_length_b                   5.663(2)
_cell_length_c                   19.390(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1891.3(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7385
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    19.943
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   'Multi Scan method'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    5.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.491
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.317
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       0.000016(5)
_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   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3781
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0181P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                3450
_reflns_number_total             3781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050420vsi20050531_075545.cif
_cod_data_source_block           Nd4CuTe5O15Cl3
_cod_original_cell_volume        1891.4(16)
_cod_database_code               4309286