Lead Rare-Earth Oxyhalides: Syntheses and Characterization of Pb6LaO7X (X = Cl, Br)
Oleg I. Siidra; Sergey V. Krivovichev; Thomas Armbruster; Wulf Depmeier; Inorganic Chemistry 46 (2007) 1523–1525; doi:10.1021/ic062191y

data_4307696
_publ_section_title
;
Lead Rare-Earth Oxyhalides: Syntheses and Characterization of Pb6LaO7X (X
= Cl, Br)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1523
_journal_page_last               1525
_journal_paper_doi               10.1021/ic062191y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         Pb6LaO7Cl
_chemical_formula_sum            'Cl0.5 La0.5 O3.5 Pb3'
_chemical_formula_weight         764.75
_chemical_melting_point          ?
_chemical_name_common            'lead lanthanum oxide chloride'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 119.058(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.504(6)
_cell_length_b                   8.090(3)
_cell_length_c                   9.490(3)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.181
_cell_measurement_theta_min      5.037
_cell_volume                     1241.8(7)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Atoms 5.1 (Dowty, 2000)'
_computing_publication_material  'WINGX (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.2
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'SMART APEX diffractometer'
_diffrn_measurement_method       omega-scan
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3480
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  10
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    84.619
_exptl_absorpt_correction_T_max  0.55157
_exptl_absorpt_correction_T_min  0.08087
_exptl_absorpt_correction_type   'semi-empirical (XPREP, Bruker 2003)'
_exptl_absorpt_process_details   'as ellipsoid'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    8.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.423
_refine_diff_density_min         -4.329
_refine_diff_density_rms         0.929
_refine_ls_extinction_coef       0.000000(14)
_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   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.998
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                2279
_reflns_number_total             3480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062191ysi20061228_055916.cif
_cod_data_source_block           twin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'unknown' was changed to '?' - the
value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'Cl0.50 La0.50 O3.50 Pb3'
_cod_database_code               4307696