Obtaining the structure factors for an epitaxial film using Cu X-ray radiation
Wadley, P.; Crespi, A.; Gázquez, J.; Roldán, M.A.; García, P.; Novak, V.; Campion, R.; Jungwirth, T.; Rinaldi, C.; Martí, X.; Holy, V.; Frontera, C.; Rius, J.; Journal of Applied Crystallography 46 (2013) 1749–1754; doi:10.1107/S002188981302414X

data_2300388
_publ_section_title
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 Obtaining the structure factors for an epitaxial film using Cu X-ray
 radiation
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_journal_coeditor_code           rg5041
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1749
_journal_page_last               1754
_journal_paper_doi               10.1107/S002188981302414X
_journal_volume                  46
_journal_year                    2013
_chemical_formula_sum            'As0.84 Cu1.08 Mn0.94'
_chemical_formula_weight         193.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           2
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            2
_cell_length_a                   3.820(10)
_cell_length_b                   3.820(10)
_cell_length_c                   6.318(10)
_cell_measurement_temperature    293(2)
_cell_volume                     92.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.110
_diffrn_measured_fraction_theta_max 1.110
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.4974
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            34
_diffrn_reflns_theta_full        49.36
_diffrn_reflns_theta_max         49.36
_diffrn_reflns_theta_min         7.00
_exptl_absorpt_coefficient_mu    85.384
_exptl_absorpt_correction_T_max  0.0078
_exptl_absorpt_correction_T_min  0.0078
_exptl_crystal_density_diffrn    6.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             174
_exptl_crystal_size_max          2.00
_exptl_crystal_size_mid          2.00
_exptl_crystal_size_min          2.00
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.391
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3
_refine_ls_number_reflns         34
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.391
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                10
_reflns_number_total             34
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rg5041.cif
_cod_data_source_block           cma_xl_anis
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_original_sg_symbol_H-M      P4/nmm
_cod_database_code               2300388