Noncentrosymmetric Polar Oxide Material, Pb3SeO5: Synthesis, Characterization, Electronic Structure Calculations, and Structure−Property Relationships
Kim, Sang-Hwan; Yeon, Jeongho; Halasyamani, P. Shiv; Chemistry of Materials 21 (2009) 5335–; doi:10.1021/cm902639p

data_4001077
_publ_section_title
;
 Noncentrosymmetric Polar Oxide Material, Pb3SeO5: Synthesis,
 Characterization, Electronic Structure Calculations, and
 Structure&#x2212;Property Relationships
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5335
_journal_paper_doi               10.1021/cm902639p
_journal_volume                  21
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_sum            'O5 Pb3 Se'
_chemical_formula_weight         780.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-07-28T16:06:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5211(13)
_cell_length_b                   10.7151(13)
_cell_length_c                   5.7452(7)
_cell_measurement_temperature    296(2)
_cell_volume                     647.68(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2851
_diffrn_reflns_theta_full        28.7
_diffrn_reflns_theta_max         28.7
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    83.357
_exptl_absorpt_correction_T_max  0.2864
_exptl_absorpt_correction_T_min  0.0574
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    8.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.761
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.5
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.039(17)
_refine_ls_extinction_coef       0.00303(10)
_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   1.031
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         829
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0177P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                796
_reflns_number_total             829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm902639p_si_002.cif
_cod_data_source_block           36on
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Psi scan'
changed to 'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4001077