Eu9Cd4-xCM2+x-y□ySb9: Ca9Mn4Bi9-Type Structure Stuffed with Coinage Metals (Cu, Ag, and Au) and the Challenges with Classical Valence Theory in Describing These Possible Zintl Phases.
Kazem, Nasrin; Hurtado, Antonio; Klobes, Benedikt; Hermann, Raphaël P; Kauzlarich, Susan M.; Inorganic chemistry 54 (2015) 850–859; doi:10.1021/ic502061w

data_4341401
_publ_section_title
;
 Eu9Cd4-xCM2+x-y\\square ySb9: Ca9Mn4Bi9-Type Structure Stuffed with
 Coinage Metals (Cu, Ag, and Au) and the Challenges with Classical Valence
 Theory in Describing These Possible Zintl Phases.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              850
_journal_page_last               859
_journal_paper_doi               10.1021/ic502061w
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Cd3.71 Cu1.47 Eu9 Sb9'
_chemical_formula_sum            'Cd3.71 Cu1.47 Eu9 Sb9'
_chemical_formula_weight         2972.92
_chemical_melting_point          ?
_chemical_name_common            'Europium Cadmium/copper Antimonide'
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-07
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.8479(10)
_cell_length_b                   12.9197(6)
_cell_length_c                   4.7199(2)
_cell_measurement_reflns_used    24686
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.13
_cell_measurement_theta_min      2.38
_cell_volume                     1393.26(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            23881
_diffrn_reflns_theta_full        32.13
_diffrn_reflns_theta_max         32.13
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    32.293
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.4460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    7.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block Shape'
_exptl_crystal_F_000             2493
_exptl_crystal_size_max          0.0625
_exptl_crystal_size_mid          0.0625
_exptl_crystal_size_min          0.0187
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       0.000257(14)
_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   1.107
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0176
_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^)+(0.0071P)^2^+4.6389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0320
_refine_ls_wR_factor_ref         0.0329
_reflns_number_gt                2499
_reflns_number_total             2702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502061w_si_002.cif
_cod_data_source_block           nkah34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

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 

 Adding full bibliography for 4341399--4341401.cif.
;
_cod_database_code               4341401
_olex2_refinement_description
;
1. Others
 Fixed U13: Eu1(0) Eu2(0) Eu3(0) Eu4(0) Eu5(0) Sb1(0) Sb2(0) Sb3(0) Sb4(0)
 Sb5(0) Cd1(0) Cu1(0) Cd2(0) Cu2(0)
 Fixed U23: Eu1(0) Eu2(0) Eu3(0) Eu4(0) Eu5(0) Sb1(0) Sb2(0) Sb3(0) Sb4(0)
 Sb5(0) Cd1(0) Cu1(0) Cd2(0) Cu2(0)
 Fixed X: Eu1(0) Sb1(0)
 Fixed Y: Eu1(0) Sb1(0.5)
 Fixed Z: Eu1(0.5) Eu2(0) Eu3(0) Eu4(0) Eu5(0.5) Sb1(0.5) Sb2(0) Sb3(0)
 Sb4(0.5) Sb5(0.5) Cd1(0.5) Cu1(0.5) Cd2(0.5) Cu2(0)
;
_olex2_submission_special_instructions 'No special instructions were received'