Single-crystal X-ray diffraction and electron-microscopy study of multiple-twinned Sr~3~(Ru~0.336~,Pt~0.664~)CuO~6~
Friese, Karen; Kienle, Lorenz; Duppel, Viola; Luo, Hongmei; Lin, Chengtian; Acta Crystallographica Section B 59 (2003) 182–189; doi:10.1107/S0108768102023510

data_2103867
_publ_section_title
;
 Single-crystal X-ray diffraction and electron-microscopy study of
 multiple-twinned Sr~3~(Ru~0.336~,Pt~0.664~)CuO~6~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              182
_journal_page_last               189
_journal_paper_doi               10.1107/S0108768102023510
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'Cu0.5 O3 Pt0.332 Ru0.168 Sr1.5'
_chemical_formula_weight         293.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc (x+y-16/3*z,-x+y+16/3*z,1/3*z)'
_space_group_name_H-M_alt        'R 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   9.5950(15)
_cell_length_b                   9.5950(15)
_cell_length_c                   11.193(2)
_cell_measurement_reflns_used    27773
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.8
_cell_measurement_theta_min      4
_cell_volume                     892.4(3)
_computing_cell_refinement       'XCALIBUR (Oxford diffraction, 2000)'
_computing_data_collection       'XCALIBUR (Oxford diffraction, 2000)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1998)'
_computing_structure_refinement  'Jana2000 (Petricek & Dusek, 2000)'
_computing_structure_solution    'SIR97 (Altomare et. al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .316
_diffrn_measured_fraction_theta_max .316
_diffrn_measurement_device_type  'Stoe Stadi4 + Oxford Instrument CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27773
_diffrn_reflns_theta_full        36.81
_diffrn_reflns_theta_max         36.81
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    46.60
_exptl_absorpt_correction_T_max  0.1035
_exptl_absorpt_correction_T_min  0.0337
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prismatic'
_exptl_crystal_F_000             1546
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         18.59
_refine_diff_density_min         -5.24
_refine_ls_extinction_coef       0.0099(5)
_refine_ls_extinction_method     isotropic
_refine_ls_number_parameters     55
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.65
_refine_ls_restrained_S_obs      3.23
_refine_ls_R_factor_all          0.084
_refine_ls_R_factor_gt           0.057
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.050
_refine_ls_wR_factor_gt          0.050
_reflns_number_gt                3201
_reflns_number_total             4822
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            na0140.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monoclinc' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/[\s^2^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R 12/c'
_cod_database_code               2103867
_cod_database_fobs_code          2103867