Structural Impact of Platinum on the Incommensurably Modulated γ-Brass Related Composite Structure Pd15Zn54
Partha P. Jana; Sven Lidin; Inorganic Chemistry 51 (2012) 9893–9901; doi:10.1021/ic301326p

data_4331463
_publ_contact_author_address
;
CAS Chemical Centre
P O B 124 
221 00 Lund
Sweden
;
_publ_contact_author_email       Partha.Jana@polymat.lth.se
_publ_contact_author_fax         +46462224012
_publ_contact_author_name        'Patha Pratim Jana'
_publ_contact_author_phone       0046462224769
_publ_section_title
;
Structural Impact of Platinum on the Incommensurably Modulated \g-Brass
Related Composite Structure Pd15Zn54
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9893
_journal_page_last               9901
_journal_paper_doi               10.1021/ic301326p
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Pd2.496 Pm3.965 Pt1.504 Zn26.546'
_chemical_formula_weight         2869.5
_space_group_ssg_name            Fmmm(\a00)0s0
_symmetry_cell_setting           orthorhombic
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.2837(11)
_cell_length_b                   9.151(2)
_cell_length_c                   12.948(4)
_cell_measurement_reflns_used    4679
_cell_measurement_temperature    293
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_cell_volume                     507.6(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1367
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_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device       'four-cycle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0189
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_diffrn_reflns_number            12319
_diffrn_reflns_theta_full        24.64
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    53.65
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.207
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
empirical absorption correction using spherical harmonics,
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_exptl_crystal_density_diffrn    9.3847
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_refine_ls_extinction_coef       354(18)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.21
_refine_ls_goodness_of_fit_ref   2.09
_refine_ls_number_constraints    48
_refine_ls_number_parameters     79
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_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.0234
_refine_ls_shift/su_mean         0.0046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                984
_reflns_number_total             1145
_reflns_threshold_expression     I>3\s(I)
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_[local]_bilbao_database_code    7672EIOKda