B-IncStrDB

#\#CIF_1.0
################################################################################
#                                                                              #
#                 This CIF is a part of the B-IncStrDB                         #
#              (Bilbao Incommensurate Structures Database)                     #
#                  http://www.cryst.ehu.eus/bincstrdb/                         #
#                                                                              #
#   Please note that the structure of the CIF file may differ from the one     #
#   deposited, as it may have been modified to comply with the standard. The   #
#   file has been validated against official dictionaries as well as local     #
#   dictionaries including non-standard data names used by SHELXL (Sheldrick,  #
#   G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. #
#   and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352).                   #
#                                                                              #
#   For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es  #
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
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# This file may be used for bona fide research purposes within the           #
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data_global
_audit_creation_method     'Jana2000 Version : 08/11/2007'
_journal_date_recd_electronic     2008-11-14
_journal_date_accepted     2009-07-09
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2009
_journal_volume     65
_journal_issue      5
_journal_page_first     519
_journal_page_last     526
_journal_paper_doi     https://doi.org/10.1107/S0108768109026986
_journal_paper_category     FA
_journal_coeditor_code     CK5035
_publ_contact_author_name     'Doert, Thomas'
_publ_contact_author_address
;Fachrichtung Chemie und Lebensmittelchemie
Technische Universitat Dresden
Helmholtzstr. 10
D-01069 Dresden
Germany
;

_publ_contact_author_email     'Thomas.Doert@chemie.tu-dresden.de'
_publ_contact_author_fax     '49(351)463-37287'
_publ_contact_author_phone     '49(351)463-33864'
_publ_section_title
;Incommensurately modulated lanthanide coinage-metal diarsenides. I. 
CeAu~1-\d~As~2~ [\d = 0.015(2)] - a new distortion variant of the HfCuSi~2~ type
with irregularly stacked <i>cis-trans</i> chains of arsenic atoms
;

loop_
    _publ_author_name
    _publ_author_address
    'Rutzinger, Dieter'
;Fachrichtung Chemie und Lebensmittelchemie
Technische Universitat Dresden
D-01062 Dresden
Germany
;
    'Doert, Thomas'
;Fachrichtung Chemie und Lebensmittelchemie
Technische Universitat Dresden
D-01062 Dresden
Germany
;
    'Ruck, Michael'
;Fachrichtung Chemie und Lebensmittelchemie
Technische Universitat Dresden
D-01062 Dresden
Germany
;

data_I

_chemical_name_common     'Cerium gold diarsenide'
_chemical_formula_moiety     'As2 Au1 Ce1'
_chemical_formula_sum     'As2 Au1 Ce1'
_chemical_formula_structural     'As2 Au1 Ce1'
_chemical_formula_analytical     'As2 Au1 Ce1'
_chemical_formula_iupac     'As2 Au1 Ce1'
_chemical_formula_weight     486.93
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_ssg_name     'P21/m(\a0\g)00'
loop_
    _space_group_symop_ssg_id
    _space_group_symop_ssg_operation_algebraic
    1 x1,x2,x3,x4
    2 -x1,1/2+x2,-x3,-x4
    3 -x1,-x2,-x3,-x4
    4 x1,1/2-x2,x3,x4
_cell_length_a     5.804(1)
_cell_length_b     5.814(1)
_cell_length_c     10.179(1)
_cell_angle_alpha     90
_cell_angle_beta     90.09(8)
_cell_angle_gamma     90
_cell_volume     343.48(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     ?

_cell_modulation_dimension     1
loop_
    _cell_wave_vector_seq_id
    _cell_wave_vector_x
    _cell_wave_vector_y
    _cell_wave_vector_z
    1 0.08(1) 0.00000 -0.39(1)

_exptl_crystal_type_of_structure mod
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.139
_exptl_crystal_size_mid     0.137
_exptl_crystal_size_min     0.004
_exptl_crystal_density_diffrn     9.41
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     808
_exptl_absorpt_coefficient_mu     74.55
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details '(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_absorpt_correction_T_min     0.015
_exptl_absorpt_correction_T_max     0.306
_exptl_special_details     ?
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     'plane graphite'
_diffrn_measurement_device_type     'STOE IPDS 2'
_diffrn_measurement_device     '2-circle goniometer'
_diffrn_measurement_method     '\w scans'
_diffrn_detector_area_resol_mean     6.67
_diffrn_reflns_number     20909
_diffrn_reflns_av_R_equivalents     0.0681
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_theta_min     2.79
_diffrn_reflns_theta_max     33.48
_diffrn_reflns_theta_full     33.48
_diffrn_measured_fraction_theta_max     ?
_diffrn_measured_fraction_theta_full     1.00
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     14
_diffrn_reflns_reduction_process
;XShape (Stoe, 1999), XRed32 (Stoe, 2001)
;
_diffrn_reflns_limit_index_m_1_max     1
_diffrn_reflns_limit_index_m_1_min     -1
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?

_reflns_number_total     4210
_reflns_number_gt     1422
_reflns_threshold_expression     'I>3\s(I)'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_all     0.0984
_refine_ls_R_factor_gt     0.0342
_refine_ls_wR_factor_gt     0.0364
_refine_ls_wR_factor_ref     0.0395
_refine_ls_goodness_of_fit_ref     1.25
_refine_ls_restrained_S_all     ?
_refine_ls_number_reflns     4210
_refine_ls_number_parameters     134
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_shift/su_max     0.0414
_refine_ls_shift/su_mean     0.0116
_refine_diff_density_max     2.49
_refine_diff_density_min     -2.29
_refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef     0.53(2)

loop_
 _reflns_class_code
 _reflns_class_description
 _reflns_class_number_total
 _reflns_class_number_gt
 _reflns_class_R_factor_gt
 _reflns_class_R_factor_all
 _reflns_class_wR_factor_all
 Main 'Main reflections'      1342 1044 0.0292 0.0380 0.0326
 Sat1 '1st-order satellites'  2868  378 0.0919 0.3728 0.1119

loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Ce -0.249 2.633 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
    Au -2.013 8.802 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
    As 0.050 2.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
_computing_data_collection     'X-AREA, STOE, 2006'
_computing_cell_refinement     'X-AREA, STOE, 2006'
_computing_data_reduction     'X-AREA, STOE, 2002'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement
                                  'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_molecular_graphics
;DIAMOND-Visuelles Informationssystem f\"ur Kristallstrukturen
 (G. Bergerhoff, Bonn, 1999)
;
_computing_publication_material
                                  'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Ce Ce1 0.0005(4) 0.25 0.23003(4) 0.01262(12) Uani d . 1 . .
    Ce Ce2 0.5001(4) 0.75 0.24019(4) 0.01220(13) Uani d . 1 . .
    Au Au1 0.24822(4) -0.0005(2) 0.49929(10) 0.01869(7) Uani d . 0.9858(17) . .
    As As1 0.9978(6) 0.25 0.68044(9) 0.0142(2) Uani d . 1 . .
    As As2 0.4991(6) 0.75 0.67811(8) 0.0141(2) Uani d . 1 . .
    As As3 0.27901(14) -0.0038(6) 0.0001(3) 0.02084(18) Uani d . 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    _atom_site_aniso_type_symbol
    Ce1 0.0136(2) 0.0104(2) 0.0139(2) 0 0.0004(8) 0 Ce
    Ce2 0.0142(2) 0.0101(2) 0.0122(2) 0 -0.0019(9) 0 Ce
    Au1 0.02132(13) 0.01698(10) 0.01778(11) -0.0024(3) -0.0011(7) -0.00082(10) Au
    As1 0.0140(4) 0.0106(3) 0.0179(4) 0 -0.0090(12) 0 As
    As2 0.0142(4) 0.0111(3) 0.0169(4) 0 -0.0079(12) 0 As
    As3 0.0148(3) 0.0352(4) 0.0124(2) 0.0049(9) -0.0025(11) -0.0019(3) As
loop_
    _atom_site_Fourier_wave_vector_seq_id
    _atom_site_Fourier_wave_vector_x
    _atom_site_Fourier_wave_vector_z
    1 0.08000 -0.38890

loop_
    _atom_site_displace_Fourier_id
    _atom_site_displace_Fourier_atom_site_label
    _atom_site_displace_Fourier_axis
    _atom_site_displace_Fourier_wave_vector_seq_id
    Ce1x1 Ce1 x 1
    Ce1y1 Ce1 y 1
    Ce1z1 Ce1 z 1
    Ce2x1 Ce2 x 1
    Ce2y1 Ce2 y 1
    Ce2z1 Ce2 z 1
    Au1x1 Au1 x 1
    Au1y1 Au1 y 1
    Au1z1 Au1 z 1
    As1x1 As1 x 1
    As1y1 As1 y 1
    As1z1 As1 z 1
    As2x1 As2 x 1
    As2y1 As2 y 1
    As2z1 As2 z 1
    As3x1 As3 x 1
    As3y1 As3 y 1
    As3z1 As3 z 1

loop_
    _atom_site_displace_Fourier_param_id
    _atom_site_displace_Fourier_param_cos
    _atom_site_displace_Fourier_param_sin
    Ce1x1 0.0039(3) 0.0044(3)
    Ce1y1 0 0
    Ce1z1 0.0005(2) -0.0012(2)
    Ce2x1 0.0043(3) 0.0067(3)
    Ce2y1 0 0
    Ce2z1 -0.0011(2) 0.0000(2)
    Au1x1 0.0001(3) 0.00738(11)
    Au1y1 0.00014(6) -0.00106(15)
    Au1z1 0.00042(13) 0.00017(10)
    As1x1 -0.0030(4) 0.0062(4)
    As1y1 0 0
    As1z1 0.0011(4) -0.0022(4)
    As2x1 -0.0028(4) 0.0056(4)
    As2y1 0 0
    As2z1 0.0006(4) -0.0015(4)
    As3x1 -0.0037(7) 0.0052(3)
    As3y1 -0.01407(19) -0.0005(5)
    As3z1 0.0010(3) 0.0006(2)

loop_
    _atom_site_occ_Fourier_id
    _atom_site_occ_Fourier_atom_site_label
    _atom_site_occ_Fourier_wave_vector_seq_id
    Au1o1 Au1 1

loop_
    _atom_site_occ_Fourier_param_id
    _atom_site_occ_Fourier_param_cos
    _atom_site_occ_Fourier_param_sin
    Au1o1 -0.057(4) -0.008(7)

loop_
    _atom_site_U_Fourier_id
    _atom_site_U_Fourier_atom_site_label
    _atom_site_U_Fourier_tens_elem
    _atom_site_U_Fourier_wave_vector_seq_id
    Ce1U111 Ce1 U11 1
    Ce1U221 Ce1 U22 1
    Ce1U331 Ce1 U33 1
    Ce1U121 Ce1 U12 1
    Ce1U131 Ce1 U13 1
    Ce1U231 Ce1 U23 1
    Ce2U111 Ce2 U11 1
    Ce2U221 Ce2 U22 1
    Ce2U331 Ce2 U33 1
    Ce2U121 Ce2 U12 1
    Ce2U131 Ce2 U13 1
    Ce2U231 Ce2 U23 1
    Au1U111 Au1 U11 1
    Au1U221 Au1 U22 1
    Au1U331 Au1 U33 1
    Au1U121 Au1 U12 1
    Au1U131 Au1 U13 1
    Au1U231 Au1 U23 1
    As1U111 As1 U11 1
    As1U221 As1 U22 1
    As1U331 As1 U33 1
    As1U121 As1 U12 1
    As1U131 As1 U13 1
    As1U231 As1 U23 1
    As2U111 As2 U11 1
    As2U221 As2 U22 1
    As2U331 As2 U33 1
    As2U121 As2 U12 1
    As2U131 As2 U13 1
    As2U231 As2 U23 1
    As3U111 As3 U11 1
    As3U221 As3 U22 1
    As3U331 As3 U33 1
    As3U121 As3 U12 1
    As3U131 As3 U13 1
    As3U231 As3 U23 1

loop_
    _atom_site_U_Fourier_param_id
    _atom_site_U_Fourier_param_cos
    _atom_site_U_Fourier_param_sin
    Ce1U111 -0.0024(11) -0.0022(10)
    Ce1U221 0.0001(6) 0.0017(6)
    Ce1U331 0.0013(8) 0.0006(8)
    Ce1U121 0 0
    Ce1U131 -0.0005(5) -0.0021(5)
    Ce1U231 0 0
    Ce2U111 0.0022(12) -0.0079(9)
    Ce2U221 0.0049(6) 0.0057(6)
    Ce2U331 0.0014(8) -0.0003(8)
    Ce2U121 0 0
    Ce2U131 0.0003(5) 0.0015(5)
    Ce2U231 0 0
    Au1U111 0.0012(7) -0.0001(6)
    Au1U221 -0.0031(4) -0.0013(6)
    Au1U331 -0.0027(4) -0.0011(5)
    Au1U121 -0.0006(3) 0.0000(4)
    Au1U131 -0.00023(18) -0.0004(6)
    Au1U231 -0.0004(3) -0.00013(15)
    As1U111 0.0030(17) 0.0011(16)
    As1U221 -0.0036(10) 0.0027(10)
    As1U331 0.0007(16) -0.0069(16)
    As1U121 0 0
    As1U131 0.0009(10) 0.0001(10)
    As1U231 0 0
    As2U111 0.0020(17) 0.0034(16)
    As2U221 0.0001(11) 0.0001(10)
    As2U331 0.0003(16) -0.0042(16)
    As2U121 0 0
    As2U131 -0.0013(10) -0.0006(10)
    As2U231 0 0
    As3U111 -0.0090(16) -0.0030(7)
    As3U221 -0.0067(15) 0.0051(11)
    As3U331 -0.0032(9) 0.0039(9)
    As3U121 -0.0009(6) -0.0060(11)
    As3U131 0.0003(7) 0.0024(14)
    As3U231 -0.0068(10) -0.0017(5)

loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_publ_flag
    _geom_bond_distance_max
    _geom_bond_distance_min
    _geom_bond_distance_av
    Ce1 Au1 . . yes 3.449(3) 3.389(3) 3.419(3)
    Ce1 Au1 . 3_556 yes 3.450(3) 3.418(3) 3.434(3)
    Ce1 Au1 . 2_556 yes 3.450(3) 3.418(3) 3.434(3)
    Ce1 Au1 . 4_555 yes 3.449(3) 3.389(3) 3.419(3)
    Ce1 As1 . 3_656 yes 3.0515(14) 3.0416(14) 3.0465(14)
    Ce1 As1 . 3_666 yes 3.0515(14) 3.0416(14) 3.0465(14)
    Ce1 As2 . 3_566 yes 3.071(5) 3.024(5) 3.048(5)
    Ce1 As2 . 3_666 yes 3.060(5) 3.040(5) 3.050(5)
    Ce1 As3 . . yes 3.237(5) 3.177(5) 3.207(4)
    Ce1 As3 . 3_555 yes 3.217(5) 3.159(5) 3.187(4)
    Ce1 As3 . 2_555 yes 3.217(5) 3.159(5) 3.187(4)
    Ce1 As3 . 4_555 yes 3.237(5) 3.177(5) 3.207(4)
    Ce2 Au1 . 1_565 yes 3.385(3) 3.312(3) 3.348(3)
    Ce2 Au1 . 3_666 yes 3.373(3) 3.344(3) 3.358(3)
    Ce2 Au1 . 2_656 yes 3.373(3) 3.344(3) 3.358(3)
    Ce2 Au1 . 4_555 yes 3.385(3) 3.312(3) 3.348(3)
    Ce2 As1 . 3_666 yes 3.029(5) 2.974(5) 3.002(5)
    Ce2 As1 . 3_766 yes 3.034(5) 3.012(5) 3.023(5)
    Ce2 As2 . 3_666 yes 3.0287(13) 3.0186(12) 3.0237(13)
    Ce2 As2 . 3_676 yes 3.0287(13) 3.0186(12) 3.0237(13)
    Ce2 As3 . 1_565 yes 3.151(5) 3.065(5) 3.107(4)
    Ce2 As3 . 3_665 yes 3.188(5) 3.080(5) 3.134(4)
    Ce2 As3 . 2_655 yes 3.188(5) 3.080(5) 3.134(4)
    Ce2 As3 . 4_555 yes 3.151(5) 3.065(5) 3.107(4)
    Au1 Au1 . 3_556 yes 2.893(3) 2.870(3) 2.8815(18)
    Au1 Au1 . 3_656 yes 2.932(3) 2.913(3) 2.9227(18)
    Au1 Au1 . 4_545 yes 2.914(2) 2.889(2) 2.901(2)
    Au1 Au1 . 4_555 yes 2.925(2) 2.900(2) 2.913(2)
    Au1 As1 . 1_455 yes 2.795(4) 2.735(4) 2.765(4)
    Au1 As1 . 3_656 yes 2.753(4) 2.718(4) 2.735(4)
    Au1 As2 . 1_545 yes 2.767(4) 2.720(4) 2.744(4)
    Au1 As2 . 3_666 yes 2.773(4) 2.719(4) 2.747(4)
    As3 As3 . 3_555 yes 3.275(6) 3.211(6) 3.241(5)
    As3 As3 . 3_655 yes 2.623(6) 2.519(6) 2.569(5)
    As3 As3 . 4_545 yes 3.026(5) 2.699(5) 2.861(6)
    As3 As3 . 4_555 yes 3.115(5) 2.788(5) 2.953(6)

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