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_4331462
_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            'Nd3.626 Pd2.861 Pt1.139 Zn26.89'
_chemical_formula_weight         2807.7
_space_group_ssg_name            Fmmm(\a00)0s0
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.2652(6)
_cell_length_b                   9.1319(12)
_cell_length_c                   12.9280(15)
_cell_measurement_temperature    293
_cell_modulation_dimension       1
_cell_subsystems_number          2
_cell_volume                     503.54(11)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_index_m_1_max 3
_diffrn_reflns_limit_index_m_1_min -3
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19491
_diffrn_reflns_theta_full        20.84
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    50.788
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    9.2561
_exptl_crystal_F_000             1245
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.14
_refine_diff_density_min         -3.03
_refine_ls_extinction_coef       128(16)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.45
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_number_constraints    48
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.0454
_refine_ls_shift/su_mean         0.0074
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                848
_reflns_number_total             1156
_reflns_threshold_expression     I>3\s(I)
_cod_database_code               4331462
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_[local]_bilbao_database_code    7642ERK6cb