Ce4(P1-xSix)3-z: A First Example for the Stabilization of the Anti-Th3P4Type Structure by Substitution in the Non-Metal Substructure
Chizhov, Pavel S.; Khasanova, Nellie R.; Baitinger, Michael; Schnelle, Walter; Prots, Yuri; Burkhardt, Ulrich; Antipov, Evgeny V.; Grin, Yuri; Inorganic Chemistry 45 (2006) 7210–7216; doi:10.1021/ic060726h

data_4332707
_publ_section_title
;
 Ce4(P1-xSix)3-z:&#x00A0; A First Example for the Stabilization of the
 Anti-Th3P4Type Structure by Substitution in the Non-Metal Substructure
;
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7210
_journal_page_last               7216
_journal_paper_doi               10.1021/ic060726h
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Ce4 P1.77 Si1.23'
_chemical_formula_weight         649.8
_chemical_name_systematic
;
Cerium Phosphide Silicide
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_audit_creation_method           'Jana2000 Version : 22/12/2005'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9359(2)
_cell_length_b                   8.9359(2)
_cell_length_c                   8.9359(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      12.2
_cell_volume                     713.53(3)
_computing_cell_refinement       'CSD (Akserud, 1993)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'Jana2000 (Petricek and Dusek, 2000)'
_computing_structure_solution    'SHELXS-97 (G.Sheldrick, 1997)'
_diffrn_ambient_temperature      295.1500
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 100.0000
_diffrn_measured_fraction_theta_max 33.7269
_diffrn_measurement_details
;
scan:
    Number of images: 300
               Slice: -100.0000 - 140.0000
         Image width: 0.8000
            Exp time: 40.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 41.9000
              2theta: -25.0000
scan:
    Number of images: 70
               Slice: -38.0000 - 18.0000
         Image width: 0.8000
            Exp time: 40.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 25.0000
                 XTD: 41.9000
              2theta: -25.0000

;
_diffrn_measurement_device       'Rigaku AFC-7'
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_method       oscillation
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0382
_diffrn_orient_matrix_UB_12      0.0281
_diffrn_orient_matrix_UB_13      0.1012
_diffrn_orient_matrix_UB_21      0.0291
_diffrn_orient_matrix_UB_22      -0.1063
_diffrn_orient_matrix_UB_23      0.0185
_diffrn_orient_matrix_UB_31      0.1009
_diffrn_orient_matrix_UB_32      0.0200
_diffrn_orient_matrix_UB_33      -0.0437
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3154
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        33.7269
_diffrn_reflns_theta_max         33.7269
_diffrn_reflns_theta_min         3.2181
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    25.511
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.0474
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1103
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.09
_refine_ls_extinction_coef       0.00187(19)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.63
_refine_ls_goodness_of_fit_ref   2.67
_refine_ls_number_constraints    0
_refine_ls_number_parameters     7
_refine_ls_number_reflns         229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.0219
_refine_ls_shift/su_mean         0.0042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0156
_refine_ls_wR_factor_ref         0.0160
_reflns_number_gt                224
_reflns_number_total             229
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic060726hsup1.cif
_cod_data_source_block           Ce4P1.77Si1.23
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z 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 
;
_cod_database_code               4332707