Tetragonal SmBa~2~Cu~3~O~7{-~<i>x</i>} [<i>x</i>~=~0.74(4)]
Sato, Shoichi; Kino, Yoshihiro; Shibata, Atsushi; Nakamura, Masaru; Krauns, Christian; Shiohara, Yuh; Acta Crystallographica Section C 57 (2001) 341–343; doi:10.1107/S0108270100020242

data_2011858
_publ_section_title
;
 Tetragonal SmBa~2~Cu~3~O~7{-~<i>x</i>} [<i>x</i>~=~0.74(4)]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              341
_journal_page_last               343
_journal_paper_doi               10.1107/S0108270100020242
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Sm Ba2 Cu3 O6.26'
_chemical_formula_sum            'Ba2 Cu3 O6.26 Sm'
_chemical_formula_weight         715.85
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.8780(10)
_cell_length_b                   3.878
_cell_length_c                   11.818(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      26.1
_cell_volume                     177.73(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1998)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1148
_diffrn_reflns_theta_full        50.18
_diffrn_reflns_theta_max         50.18
_diffrn_standards_decay_%        .35
_diffrn_standards_interval_count 150
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    27.830
_exptl_absorpt_correction_T_max  .122
_exptl_absorpt_correction_T_min  .006
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .12
_refine_diff_density_max         2.83
_refine_diff_density_min         -1.93
_refine_ls_extinction_coef       1.59(7)
_refine_ls_extinction_method
'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.594
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     21
_refine_ls_number_reflns         533
_refine_ls_R_factor_gt           .019
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .026
_reflns_number_gt                533
_reflns_number_total             641
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            br1311.cif
_cod_data_source_block           I
_cod_original_cell_volume        177.76(6)
_cod_database_code               2011858
_cod_database_fobs_code          2011858