#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/15/2101549.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101549
loop_
_publ_author_name
'E. N. Maslen'
'V. A. Streltsov'
'N. R. Streltsova'
'N. Ishizawa'
_publ_contact_author
;
     Victor Streltsov
     University of Western Australia
     Crystallography Centre
     Nedlands 6709
     Perth
     Australia
;
_publ_contact_author_email       strel@crystal.uwa.edu.au
_publ_contact_author_fax         (619)3801118
_publ_contact_author_phone       (619)3802768
_publ_section_title
;
 Synchrotron X-ray electron density in the layered LaOCl structure
;
_journal_date_accepted           96-03-01
_journal_date_recd_electronic    95-10-31
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              576
_journal_page_last               579
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768196003084
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     LaOCl
_chemical_formula_moiety         'Cl1 La1 O1'
_chemical_formula_sum            'Cl La O'
_chemical_formula_weight         190.36
_chemical_name_systematic        Lanthanum_oxychloride
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            2
_cell_length_a                   4.1198(7)
_cell_length_b                   4.1198(7)
_cell_length_c                   6.8831(15)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293
_cell_measurement_theta_max      45.39
_cell_measurement_theta_min      42.82
_cell_volume                     116.83(4)
_computing_data_reduction        xtal_DIFDAT_ADDREF_SORTRF_ABSORB
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Tsukuba
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         Photon_Factory_beam_line_14A
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7
_diffrn_reflns_av_R_equivalents  .039
_diffrn_reflns_av_sigmaI/netI    .016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4997
_diffrn_reflns_theta_max         49.88
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    17.28
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_process_details   Analytical
_exptl_crystal_density_diffrn    5.411
_exptl_crystal_F_000             164
_exptl_crystal_size_max          0.0324
_exptl_crystal_size_min          0.0072
_refine_diff_density_max         1.459
_refine_diff_density_min         -1.086
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     Maslen_Spadaccini_(1993)
_refine_ls_goodness_of_fit_all   1.985
_refine_ls_goodness_of_fit_obs   1.985
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     9
_refine_ls_number_reflns         416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .011
_refine_ls_R_factor_obs          .011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .011
_refine_ls_wR_factor_obs         .011
_reflns_number_observed          416
_reflns_number_total             416
_reflns_observed_criterion       refl_observed_if_F____>_.000_sigma(F___)
_cod_data_source_file            as0704.cif
_cod_data_source_block           x
_cod_original_cell_volume        116.83(5)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Cl1 La1 O1'
_cod_database_code               2101549
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2+x,-y,-z
1/2-x,1/2-y,+z
-x,1/2+y,-z
1/2+y,1/2+x,-z
+y,1/2-x,+z
1/2-y,+x,+z
-y,-x,-z
-x,-y,-z
1/2-x,+y,+z
1/2+x,1/2+y,-z
+x,1/2-y,+z
1/2-y,1/2-x,+z
-y,1/2+x,-z
1/2+y,-x,-z
+y,+x,+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
La .00518(2) .00518(2) .00628(3) .00000 .00000 .00000
Cl .01280(10) .01280(10) .00978(16) .00000 .00000 .00000
O .0062(2) .0062(2) .0081(4) .00000 .00000 .00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
La .25000 .25000 .175582(15) .00555(3) Uani
Cl .25000 .25000 .62991(9) .01179(12) Uani
O .75000 .25000 .00000 .0068(3) Uani
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La -.309021 2.397 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
O .010803 .005981 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
Cl .119019 .155029 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
