#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001493.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_2001493
loop_
_publ_author_name
'Walz, L.'
'Lichtenberg, F.'
_publ_section_title
;
 Refinement of the structure of Sr~2~RuO~4~ with 100 and 295 K X-ray
 data
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1268
_journal_page_last               1270
_journal_paper_doi               10.1107/S0108270192013143
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'O4 Ru Sr2'
_chemical_formula_weight         340.31
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8603(5)
_cell_length_b                   3.8603(5)
_cell_length_c                   12.729(3)
_cell_measurement_reflns_used    136
_cell_measurement_temperature    100
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     189.69(6)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1110
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    31.14
_exptl_absorpt_correction_T_max  0.485
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.958
_exptl_crystal_description       plate-like
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.05
_refine_ls_extinction_coef       6.81E-3
_refine_ls_extinction_method     'as SHELX76 (Sheldrick, 1976)'
_refine_ls_number_parameters     13
_refine_ls_number_reflns         156
_refine_ls_R_factor_obs          0.0146
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.13/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0129
_reflns_number_observed          156
_reflns_number_total             156
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            sh1024.cif
_cod_data_source_block           sh1024_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 2.13/\s^2^(F~o~)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 2.13/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        189.69
_cod_original_formula_sum        'Ru1 Sr2 O4'
_cod_database_code               2001493
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr1 0.0 0.0 0.14684(5)
Ru1 0.0 0.0 0.5
O1 0.0 0.5 0.0
O2 0.0 0.0 0.3381(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 O1 2.6870(10) yes
Sr1 O2 2.434(5) yes
Sr1 O2 2.736(5) yes
Ru1 O1 1.9300(10) yes
Ru1 O2 2.061(5) yes
