#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/03/2300388.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300388
loop_
_publ_author_name
'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.'
_publ_section_title
;
 Obtaining the structure factors for an epitaxial film using Cu X-ray
 radiation
;
_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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/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 
;
_cod_original_sg_symbol_H-M      P4/nmm
_cod_database_code               2300388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'x, -y+1/2, z'
'-x+1/2, y, z'
'-y+1/2, -x+1/2, z'
'y, x, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'-x, y-1/2, -z'
'x-1/2, -y, -z'
'y-1/2, x-1/2, -z'
'-y, -x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu Cu 0.2500 0.7500 0.5000 0.045(5) Uani 1 8 d S
As As 0.7500 0.7500 0.2347(13) 0.016(3) Uani 0.96 8 d SP
Mn Mn 0.7500 0.7500 0.830(3) 0.024(5) Uani 0.86 8 d SP
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
As Cu As 115.79(18) 9_676 1_455
As Cu As 97.5(3) 9_676 9_666
As Cu As 115.79(18) 1_455 9_666
As Cu As 115.79(18) 9_676 .
As Cu As 97.5(3) 1_455 .
As Cu As 115.79(18) 9_666 .
As Cu Cu 122.10(9) 9_676 9_566
As Cu Cu 57.90(9) 1_455 9_566
As Cu Cu 57.90(9) 9_666 9_566
As Cu Cu 122.10(9) . 9_566
As Cu Cu 57.90(9) 9_676 9_676
As Cu Cu 122.10(9) 1_455 9_676
As Cu Cu 122.10(9) 9_666 9_676
As Cu Cu 57.90(9) . 9_676
Cu Cu Cu 180.0 9_566 9_676
As Cu Cu 122.10(9) 9_676 9_666
As Cu Cu 122.10(9) 1_455 9_666
As Cu Cu 57.90(9) 9_666 9_666
As Cu Cu 57.90(9) . 9_666
Cu Cu Cu 90.0 9_566 9_666
Cu Cu Cu 90.0 9_676 9_666
As Cu Cu 57.90(9) 9_676 9_576
As Cu Cu 57.90(9) 1_455 9_576
As Cu Cu 122.10(9) 9_666 9_576
As Cu Cu 122.10(9) . 9_576
Cu Cu Cu 90.0 9_566 9_576
Cu Cu Cu 90.0 9_676 9_576
Cu Cu Cu 180.0 9_666 9_576
As Cu Mn 60.9(2) 9_676 .
As Cu Mn 173.8(3) 1_455 .
As Cu Mn 60.9(2) 9_666 .
As Cu Mn 88.8(4) . .
Cu Cu Mn 118.54(16) 9_566 .
Cu Cu Mn 61.46(16) 9_676 .
Cu Cu Mn 61.46(16) 9_666 .
Cu Cu Mn 118.54(16) 9_576 .
As Cu Mn 173.8(3) 9_676 9_666
As Cu Mn 60.9(2) 1_455 9_666
As Cu Mn 88.8(4) 9_666 9_666
As Cu Mn 60.9(2) . 9_666
Cu Cu Mn 61.46(16) 9_566 9_666
Cu Cu Mn 118.54(16) 9_676 9_666
Cu Cu Mn 61.46(16) 9_666 9_666
Cu Cu Mn 118.54(16) 9_576 9_666
Mn Cu Mn 122.9(3) . 9_666
As Cu Mn 60.9(2) 9_676 1_455
As Cu Mn 88.8(4) 1_455 1_455
As Cu Mn 60.9(2) 9_666 1_455
As Cu Mn 173.8(3) . 1_455
Cu Cu Mn 61.46(16) 9_566 1_455
Cu Cu Mn 118.54(16) 9_676 1_455
Cu Cu Mn 118.54(16) 9_666 1_455
Cu Cu Mn 61.46(16) 9_576 1_455
Mn Cu Mn 85.0(6) . 1_455
Mn Cu Mn 122.9(3) 9_666 1_455
As Cu Mn 88.8(4) 9_676 9_676
As Cu Mn 60.9(2) 1_455 9_676
As Cu Mn 173.8(3) 9_666 9_676
As Cu Mn 60.9(2) . 9_676
Cu Cu Mn 118.54(17) 9_566 9_676
Cu Cu Mn 61.46(16) 9_676 9_676
Cu Cu Mn 118.54(16) 9_666 9_676
Cu Cu Mn 61.46(16) 9_576 9_676
Mn Cu Mn 122.9(3) . 9_676
Mn Cu Mn 85.0(6) 9_666 9_676
Mn Cu Mn 122.9(3) 1_455 9_676
Mn As Cu 131.27(16) 1_554 9_676
Mn As Cu 131.27(16) 1_554 1_655
Cu As Cu 64.21(18) 9_676 1_655
Mn As Cu 131.27(16) 1_554 9_666
Cu As Cu 97.5(3) 9_676 9_666
Cu As Cu 64.21(18) 1_655 9_666
Mn As Cu 131.27(16) 1_554 .
Cu As Cu 64.21(18) 9_676 .
Cu As Cu 97.5(3) 1_655 .
Cu As Cu 64.21(18) 9_666 .
Mn As Mn 81.4(4) 1_554 9_666
Cu As Mn 128.6(3) 9_676 9_666
Cu As Mn 128.6(3) 1_655 9_666
Cu As Mn 64.7(3) 9_666 9_666
Cu As Mn 64.7(3) . 9_666
Mn As Mn 81.4(4) 1_554 9_776
Cu As Mn 64.7(3) 9_676 9_776
Cu As Mn 64.7(3) 1_655 9_776
Cu As Mn 128.6(3) 9_666 9_776
Cu As Mn 128.6(3) . 9_776
Mn As Mn 162.8(8) 9_666 9_776
Mn As Mn 81.4(4) 1_554 9_766
Cu As Mn 128.6(3) 9_676 9_766
Cu As Mn 64.7(3) 1_655 9_766
Cu As Mn 64.7(3) 9_666 9_766
Cu As Mn 128.6(3) . 9_766
Mn As Mn 88.73(11) 9_666 9_766
Mn As Mn 88.73(11) 9_776 9_766
Mn As Mn 81.4(4) 1_554 9_676
Cu As Mn 64.7(3) 9_676 9_676
Cu As Mn 128.6(3) 1_655 9_676
Cu As Mn 128.6(3) 9_666 9_676
Cu As Mn 64.7(3) . 9_676
Mn As Mn 88.73(11) 9_666 9_676
Mn As Mn 88.73(11) 9_776 9_676
Mn As Mn 162.8(8) 9_766 9_676
As Mn As 98.6(4) 1_556 9_666
As Mn As 98.6(4) 1_556 9_776
As Mn As 162.8(8) 9_666 9_776
As Mn As 98.6(4) 1_556 9_676
As Mn As 88.73(11) 9_666 9_676
As Mn As 88.73(11) 9_776 9_676
As Mn As 98.6(4) 1_556 9_766
As Mn As 88.73(11) 9_666 9_766
As Mn As 88.73(11) 9_776 9_766
As Mn As 162.8(8) 9_676 9_766
As Mn Cu 137.5(3) 1_556 .
As Mn Cu 54.4(2) 9_666 .
As Mn Cu 111.3(5) 9_776 .
As Mn Cu 54.4(2) 9_676 .
As Mn Cu 111.3(5) 9_766 .
As Mn Cu 137.5(3) 1_556 9_666
As Mn Cu 54.4(2) 9_666 9_666
As Mn Cu 111.3(5) 9_776 9_666
As Mn Cu 111.3(5) 9_676 9_666
As Mn Cu 54.4(2) 9_766 9_666
Cu Mn Cu 57.1(3) . 9_666
As Mn Cu 137.5(3) 1_556 1_655
As Mn Cu 111.3(5) 9_666 1_655
As Mn Cu 54.4(2) 9_776 1_655
As Mn Cu 111.3(5) 9_676 1_655
As Mn Cu 54.4(2) 9_766 1_655
Cu Mn Cu 85.0(6) . 1_655
Cu Mn Cu 57.1(3) 9_666 1_655
As Mn Cu 137.5(3) 1_556 9_676
As Mn Cu 111.3(5) 9_666 9_676
As Mn Cu 54.4(2) 9_776 9_676
As Mn Cu 54.4(2) 9_676 9_676
As Mn Cu 111.3(5) 9_766 9_676
Cu Mn Cu 57.1(3) . 9_676
Cu Mn Cu 85.0(6) 9_666 9_676
Cu Mn Cu 57.1(3) 1_655 9_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu As 2.541(7) 9_676
Cu As 2.541(7) 1_455
Cu As 2.541(7) 9_666
Cu As 2.541(7) .
Cu Cu 2.701(7) 9_566
Cu Cu 2.701(7) 9_676
Cu Cu 2.701(7) 9_666
Cu Cu 2.701(7) 9_576
Cu Mn 2.827(15) .
Cu Mn 2.827(15) 9_666
Cu Mn 2.827(15) 1_455
Cu Mn 2.827(15) 9_676
As Mn 2.56(2) 1_554
As Cu 2.541(7) 9_676
As Cu 2.541(7) 1_655
As Cu 2.541(7) 9_666
As Mn 2.732(8) 9_666
As Mn 2.732(8) 9_776
As Mn 2.732(8) 9_766
As Mn 2.732(8) 9_676
Mn As 2.56(2) 1_556
Mn As 2.732(8) 9_666
Mn As 2.732(8) 9_776
Mn As 2.732(8) 9_676
Mn As 2.732(8) 9_766
Mn Cu 2.827(15) 9_666
Mn Cu 2.827(15) 1_655
Mn Cu 2.827(15) 9_676
