"A" Cation Polarity Control in ACuTe2O7 (A = Sr2+, Ba2+, or Pb2+)
Jeongho Yeon; Sang-Hwan Kim; Michael A. Hayward; P. Shiv Halasyamani; Inorganic Chemistry 50 (2011) 8663–8670; doi:10.1021/ic2012217

data_4326190
_publ_contact_author_address
;
Department of Chemistry
University of Houston
Houston, Texas
77204-5003
USA
;
_publ_contact_author_email       psh@uh.edu
_publ_contact_author_fax         1-713-743-0796
_publ_contact_author_name        'P. Shiv Halasyamani'
_publ_contact_author_phone       1-713-743-3278
_publ_section_title
;
 "A" Cation Polarity Control in ACuTe2O7 (A = Sr2+, Ba2+, or Pb2+)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8663
_journal_page_last               8670
_journal_paper_doi               10.1021/ic2012217
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Cu O7 Pb Te2'
_chemical_formula_weight         637.93
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2033(5)
_cell_length_b                   15.0468(10)
_cell_length_c                   5.4691(4)
_cell_measurement_reflns_used    3528
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.71
_cell_volume                     592.78(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Siemens area detector diffractometer'
_diffrn_measurement_method       omega_scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3528
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    41.586
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.2303
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'north et al., 1968'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    7.148
_exptl_crystal_description       plate
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.175
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.406
_refine_ls_extinction_coef       0.0197(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   1.176
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+1.6018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                798
_reflns_number_total             820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2012217_si_002_2.cif
_cod_data_source_block           PbCuTe2O7
_cod_database_code               4326190