Crystal structure of cerium platinum phosphide, CePt4P2
Pavel S. Chizhov; Yurii Prots; Evgeny V. Antipov; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 331–; doi:

data_8103004
_publ_section_title
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 Crystal structure of cerium platinum phosphide, CePt4P2
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              331
_journal_volume                  223
_journal_year                    2008
_chemical_formula_sum            'Ce P2 Pt4'
_chemical_formula_weight         982.4
_chemical_name_systematic
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Cerium Platinum Phosphide
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_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3172(4)
_cell_length_b                   4.1731(5)
_cell_length_c                   15.4210(14)
_cell_measurement_reflns_used    2224
_cell_measurement_temperature    295.1500
_cell_measurement_theta_max      31.5050
_cell_measurement_theta_min      2.6417
_cell_volume                     470.89(8)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    '(DIAMOND ver.2.1; Brandenburg, K., 1999)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_solution    '(SIR2000; Burla et al, 2003)'
_diffrn_ambient_temperature      295.1500
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measurement_details
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scan:
    Number of images: 400
               Slice: -120.0000 - 120.0000
         Image width: 0.6000
            Exp time: 50.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 42.0900
              2theta: -20.0000
scan:
    Number of images: 100
               Slice: -35.0000 - 25.0000
         Image width: 0.6000
            Exp time: 50.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: -5.0000
                 XTD: 42.0900
              2theta: -20.0000

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_diffrn_measurement_device
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Mercury70 (2x2 bin mode)
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_diffrn_measurement_device_details
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AFC7: Eulerian 3-circle
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_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.2297
_diffrn_orient_matrix_UB_12      0.0309
_diffrn_orient_matrix_UB_13      -0.0608
_diffrn_orient_matrix_UB_21      0.0228
_diffrn_orient_matrix_UB_22      0.0638
_diffrn_orient_matrix_UB_23      0.1187
_diffrn_orient_matrix_UB_31      0.0149
_diffrn_orient_matrix_UB_32      -0.0567
_diffrn_orient_matrix_UB_33      0.0276
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           Molybdenum
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_number            3873
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        31.5050
_diffrn_reflns_theta_max         31.5050
_diffrn_reflns_theta_min         2.6417
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    128.371
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3170
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Gray
_exptl_crystal_density_diffrn    13.853
_exptl_crystal_description       Block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         4.06
_refine_diff_density_min         -4.66
_refine_ls_extinction_coef       59(2)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.56
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_number_parameters     44
_refine_ls_number_reflns         812
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.0072
_refine_ls_shift/su_mean         0.0016
_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          0.0207
_refine_ls_wR_factor_ref         0.0220
_reflns_number_gt                688
_reflns_number_total             812
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            409972.cff
_cod_data_source_block           (I)
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_Hall     '-P -2zac;-2xn'
_cod_original_formula_sum        'Ce1 P2 Pt4'
_cod_database_code               8103004