Two Ti-doped distrontium ruthenium tetraoxides: Sr~2~Ru~0.93~Ti~0.07~O~4~ and Sr~2~Ru~0.81~Ti~0.19~O~4~
Stefan G. Ebbinghaus; Jan Hanss; Anke Weidenkaff; Andreas Kalytta; R. J. Cava; Acta Crystallographica Section C 59 (2003) i35–i37; doi:10.1107/S0108270103006693

data_2013359
_publ_section_title
;
 Two Ti-doped distrontium ruthenium tetraoxides:
 Sr~2~Ru~0.93~Ti~0.07~O~4~ and Sr~2~Ru~0.81~Ti~0.19~O~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i35
_journal_page_last               i37
_journal_paper_doi               10.1107/S0108270103006693
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Sr2 Ru0.81 Ti0.19 O4'
_chemical_formula_moiety         'Sr2 Ru0.81 Ti0.19 O4'
_chemical_formula_sum            'O4 Ru0.81 Sr2 Ti0.19'
_chemical_formula_weight         330.21
_chemical_name_systematic
;
distrontium ruthenium titanium tetraoxide
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8767(5)
_cell_length_b                   3.8767(5)
_cell_length_c                   12.698(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.98
_cell_measurement_theta_min      7.14
_cell_volume                     190.84(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens Syntex P2~1~'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2882
_diffrn_reflns_theta_full        42.50
_diffrn_reflns_theta_max         42.50
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    31.266
_exptl_absorpt_correction_T_max  0.5288
_exptl_absorpt_correction_T_min  0.0740
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 de Meulenaer & Tompa (1965)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.398
_refine_diff_density_min         -2.965
_refine_ls_extinction_coef       0.047(3)
_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   1.410
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.410
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0193
_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^)+(0.0183P)^2^+0.4584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                246
_reflns_number_total             247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1623.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Analytical'
changed to 'analytical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        190.83(6)
_cod_database_code               2013359
_cod_database_fobs_code          2013359