α-Lead tellurite from single-crystal data
Zavodnik, Valery E.; Ivanov, Sergey A.; Stash, Adam I.; Acta Crystallographica Section E 64 (2008) i16–; doi:10.1107/S1600536808003267

data_2217765
_publ_section_title
;
 \a-Lead tellurite from single-crystal data
;
_journal_coeditor_code           FI2057
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i16
_journal_paper_doi               10.1107/S1600536808003267
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Pb Te O3'
_chemical_formula_moiety         'O3 Pb Te'
_chemical_formula_structural     'Pb Te O3'
_chemical_formula_sum            'O3 Pb Te'
_chemical_formula_weight         382.79
_chemical_name_systematic
;
\a-lead tellurite
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   26.555(5)
_cell_length_b                   4.5930(10)
_cell_length_c                   17.958(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.1
_cell_volume                     2094.9(8)
_computing_cell_refinement       'CAD-4/PC (Enraf--Nonius, 1993)'
_computing_data_collection       'CAD-4/PC (Enraf--Nonius, 1993)'
_computing_data_reduction        'CAD-4/PC (Enraf--Nonius, 1993)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'CIFTAB97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  \b-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.1623
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3717
_diffrn_reflns_theta_full        31.97
_diffrn_reflns_theta_max         31.97
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    56.316
_exptl_absorpt_correction_T_max  0.6950
_exptl_absorpt_correction_T_min  0.2340
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.314
_refine_diff_density_min         -2.058
_refine_ls_extinction_coef       0.000052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.772
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.772
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0301P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                1676
_reflns_number_total             3608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2057.cif
_cod_data_source_block           I
_cod_original_cell_volume        2094.9(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217765
_cod_database_fobs_code          2217765