Zr5Sb3-xRux, a new superconductor in the W5Si3 structure type
Weiwei Xie; Huixia Luo; Brendan F. Phelan; Robert J. Cava; Journal of Materials Chemistry C 3 (2015) 8235–8240; doi:10.1039/C5TC01818H

data_7234397
_publ_section_title
;
 Zr5Sb3-xRux, a new superconductor in the W5Si3 structure type
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8235
_journal_page_last               8240
_journal_paper_doi               10.1039/C5TC01818H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'Ru0.64 Sb2.36 Zr5'
_chemical_formula_weight         808.06
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.083(3)
_cell_length_b                   11.083(3)
_cell_length_c                   5.5752(17)
_cell_measurement_reflns_used    3221
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.60
_cell_volume                     684.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5685
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.576
_diffrn_reflns_theta_min         3.677
_exptl_absorpt_coefficient_mu    17.696
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Metallic
_exptl_crystal_density_diffrn    7.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0121
_refine_ls_R_factor_gt           0.0100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0046P)^2^+2.6691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0195
_refine_ls_wR_factor_ref         0.0198
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                263
_reflns_number_total             284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-8235.cif
_cod_data_source_block           mo_Wei456a_0m
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'None' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        684.8(4)
_cod_database_code               7234397
_shelxl_version_number           2013-4
_shelx_res_checksum              42512
_shelx_hkl_checksum              57134