Introducing a Magnetic Guest to a Tetrel-Free Clathrate: Synthesis, Structure, and Properties of EuxBa8-xCu16P30 (0 <=x<= 1.5)
Kirill Kovnir; Ulrike Stockert; Sergij Budnyk; Yurii Prots; Michael Baitinger; Silke Paschen; Andrei V. Shevelkov; Yuri Grin; Inorganic Chemistry 50 (2011) 10387–10396; doi:10.1021/ic201474h

data_4326556
_publ_contact_author_address
;
Department of Chemistry
University of California
One Shields Avenue
Davis, California 95616 
USA
;
_publ_contact_author_email       kovnir.kirill@gmail.com
_publ_contact_author_fax         (530)7525563
_publ_contact_author_name        'Kovnir, Kirill'
_publ_contact_author_phone       (530)7528995
_publ_section_title
;
 Introducing a Magnetic Guest to a Tetrel-Free Clathrate: Synthesis,
 Structure, and Properties of EuxBa8-xCu16P30 (0 <=x<= 1.5)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10387
_journal_page_last               10396
_journal_paper_doi               10.1021/ic201474h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba25.96 Cu64 Eu6.04 P120'
_chemical_formula_weight         12266.43
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           'WinCSD program'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.0669(5)
_cell_length_b                   10.0625(4)
_cell_length_c                   27.967(1)
_cell_measurement_reflns_used    5297
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.8764
_cell_measurement_theta_min      2.4898
_cell_volume                     3958.7(3)
_computing_cell_refinement       WinCSD
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_publication_material  'WinCSD (Akselrud et al, 1993)'
_computing_structure_refinement  WinCSD
_computing_structure_solution    WinCSD
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 31.90
_diffrn_measured_fraction_theta_max 31.90
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: 10.0000 - 190.0000
         Image width: 0.5000
            Exp time: 25.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 42.1300
              2theta: -10.0000
scan:
    Number of images: 120
               Slice: -25.0000 - 35.0000
         Image width: 0.5000
            Exp time: 25.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 100.0000
                 XTD: 42.1300
              2theta: -10.0000

;
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0645
_diffrn_orient_matrix_UB_12      -0.0734
_diffrn_orient_matrix_UB_13      -0.0182
_diffrn_orient_matrix_UB_21      0.0461
_diffrn_orient_matrix_UB_22      0.0292
_diffrn_orient_matrix_UB_23      0.0455
_diffrn_orient_matrix_UB_31      -0.0142
_diffrn_orient_matrix_UB_32      -0.0191
_diffrn_orient_matrix_UB_33      0.0267
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30454
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        31.90
_diffrn_reflns_theta_max         31.9
_diffrn_reflns_theta_min         2.4898
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    18.295
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4863
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.1568
_exptl_crystal_description       block
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_ls_extinction_coef       0.000042(4)
_refine_ls_extinction_method     Sheldrick
_refine_ls_goodness_of_fit_ref   1.95
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3654
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0332
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.0718
_refine_ls_wR_factor_ref         0.0332
_reflns_number_gt                4817
_reflns_number_total             6120
_reflns_threshold_expression     'F~o~ > 2\s(F~o~)'
_cod_data_source_file            ic201474h_si_001.cif
_cod_data_source_block           Eu1.5Ba6.5Cu16P30
_cod_original_cell_volume        3958.7(5)
_cod_database_code               4326556