Structure Determination of Two Modulated γ-Brass Structures in the Zn-Pd System through a (3 + 1)-Dimensional Space Description
Olivier Gourdon; Zunbeltz Izaola; Luis Elcoro; Vaclav Petricek; Gordon J. Miller; Inorganic Chemistry 48 (2009) 9715–9722; doi:10.1021/ic900830y

data_4303369
_publ_section_title
;
Structure Determination of Two Modulated \g-Brass Structures in the Zn-Pd
System through a (3 + 1)-Dimensional Space Description
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9715
_journal_page_last               9722
_journal_paper_doi               10.1021/ic900830y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Pd0.644 Zn2.009'
_chemical_formula_weight         197.8
_chemical_name_systematic        ' ?'
_space_group_ssg_name            Xmmm(00\g)0s0
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.929(3)
_cell_length_b                   9.112(4)
_cell_length_c                   2.5631(7)
_cell_modulation_dimension       1
_cell_subsystems_number          2
_cell_volume                     301.96(17)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_index_m_1_max 9
_diffrn_reflns_limit_index_m_1_min -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            16766
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    38.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    8.698
_exptl_crystal_F_000             356
_refine_ls_extinction_coef       433.24
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.91
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2534
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.2402
_refine_ls_shift/su_mean         0.0462
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(I)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                1184
_reflns_number_total             2534
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic900830y_si_002.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303369