Lanthanum ruthenium indide, La~21~Ru~9+<i>x~</i>In~5-<i>x~</i> (<i>x</i> = 1.2)
Tursina, Anna I.; Cherviakov, Sergei G.; Noël, Henri; Chernyshev, Vladimir V.; Seropegin, Yuri D.; Acta Crystallographica Section E 66 (2010) i40–; doi:10.1107/S1600536810014509

data_2225931
_publ_section_title
;
 Lanthanum ruthenium indide, La~21~Ru~9+<i>x~</i>In~5-<i>x~</i>
 (<i>x</i> = 1.2)
;
_journal_coeditor_code           MG2098
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i40
_journal_paper_doi               10.1107/S1600536810014509
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'La21 Ru10.16 In3.84'
_chemical_formula_sum            'In3.84 La21 Ru10.16'
_chemical_formula_weight         4384.89
_chemical_name_common            'lanthanum ruthenium indide'
_chemical_name_systematic
;
lanthanum ruthenium indium (21/10.2/3.8)
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1298(3)
_cell_length_b                   12.1298(3)
_cell_length_c                   25.9820(7)
_cell_measurement_reflns_used    12585
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3822.78(17)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22423
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.984
_exptl_absorpt_correction_T_max  0.2606
_exptl_absorpt_correction_T_min  0.2429
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(WinGX; Farrugia, 1999)'
_exptl_crystal_colour            metallic-dark-grey
_exptl_crystal_density_diffrn    7.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7329
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.999
_refine_diff_density_min         -2.739
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+224.3566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                927
_reflns_number_total             1202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2098.cif
_cod_data_source_block           I
_cod_original_cell_volume        3822.79(17)
_cod_database_code               2225931
_cod_database_fobs_code          2225931