#------------------------------------------------------------------------------
#$Date: 2021-04-14 10:22:28 +0200 (Wed 14 de Apr de 2021) $
#$Revision: 264129 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/17/1561727.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561727
loop_
_publ_author_name
'Ramachandran, Krishna K.'
'Genet, Clément'
'Mar, Arthur'
_publ_section_title
;
 Quaternary rare-earth arsenides REAg1−Zn As2 (RE=La--Nd, Sm,
 Gd--Dy) with tetragonal SrZnBi2- and HfCuSi2-type structures
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              204
_journal_page_last               211
_journal_paper_doi               10.1016/j.jssc.2015.08.032
_journal_volume                  231
_journal_year                    2015
_chemical_formula_structural     'Nd Ag0.50 Zn0.50 As2'
_chemical_formula_sum            'Ag0.5 As2 Nd Zn0.5'
_chemical_formula_weight         380.70
_chemical_name_common
'neodymium silver zinc arsenide (1/0.5/0.5/2)'
_chemical_name_systematic
'neodymium silver zinc arsenide (1/0.5/0.5/2)'
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.0495(5)
_cell_length_b                   4.0495(5)
_cell_length_c                   10.3571(13)
_cell_measurement_reflns_used    1577
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.77
_cell_measurement_theta_min      5.41
_cell_volume                     169.84(4)
_computing_cell_refinement       'Bruker SAINT 8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.34A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2408
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.153
_diffrn_reflns_theta_min         1.966
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    40.567
_exptl_absorpt_correction_T_max  0.3077
_exptl_absorpt_correction_T_min  0.1873
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             329
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.034
_refine_diff_density_max         2.743
_refine_diff_density_min         -2.132
_refine_diff_density_rms         0.335
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.286
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+4.2266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0540
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                231
_reflns_number_total             236
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2015-231-204.cif
_cod_data_source_block           NdAgZnAs
_cod_original_cell_volume        169.84(5)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ag0.50 As2 Nd Zn0.50'
_cod_database_code               1561727
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.206
_shelx_estimated_absorpt_t_max   0.339
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd Nd 0.2500 0.2500 0.22570(8) 0.01200(18) Uani 1 8 d S T P . .
Ag Ag 0.7500 0.2500 0.5000 0.0110(3) Uani 0.5 8 d S T P . .
Zn Zn 0.7500 0.2500 0.5000 0.0110(3) Uani 0.5 8 d S T P . .
As1 As 0.2500 0.2500 0.67463(15) 0.0134(3) Uani 1 8 d S T P . .
As2 As 0.7500 0.2500 0.0000 0.0198(4) Uani 1 8 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
As1 Nd As1 140.35(6) 9_666 9_556
As1 Nd As1 83.39(2) 9_666 9_566
As1 Nd As1 83.39(2) 9_556 9_566
As1 Nd As1 83.39(2) 9_666 9_656
As1 Nd As1 83.39(2) 9_556 9_656
As1 Nd As1 140.35(6) 9_566 9_656
As1 Nd As2 133.78(3) 9_666 9_655
As1 Nd As2 79.68(3) 9_556 9_655
As1 Nd As2 133.78(3) 9_566 9_655
As1 Nd As2 79.68(3) 9_656 9_655
As1 Nd As2 133.78(3) 9_666 1_455
As1 Nd As2 79.68(3) 9_556 1_455
As1 Nd As2 79.68(3) 9_566 1_455
As1 Nd As2 133.78(3) 9_656 1_455
As2 Nd As2 55.156(13) 9_655 1_455
As1 Nd As2 79.68(3) 9_666 9_665
As1 Nd As2 133.78(3) 9_556 9_665
As1 Nd As2 79.68(3) 9_566 9_665
As1 Nd As2 133.78(3) 9_656 9_665
As2 Nd As2 81.80(2) 9_655 9_665
As2 Nd As2 55.156(13) 1_455 9_665
As1 Nd As2 79.68(3) 9_666 .
As1 Nd As2 133.78(3) 9_556 .
As1 Nd As2 133.78(3) 9_566 .
As1 Nd As2 79.68(3) 9_656 .
As2 Nd As2 55.156(13) 9_655 .
As2 Nd As2 81.80(2) 1_455 .
As2 Nd As2 55.156(13) 9_665 .
As1 Nd Ag 48.53(2) 9_666 .
As1 Nd Ag 96.31(3) 9_556 .
As1 Nd Ag 96.31(3) 9_566 .
As1 Nd Ag 48.53(2) 9_656 .
As2 Nd Ag 127.991(6) 9_655 .
As2 Nd Ag 174.579(17) 1_455 .
As2 Nd Ag 127.991(6) 9_665 .
As2 Nd Ag 103.624(10) . .
As1 Nd Ag 48.53(2) 9_666 9_666
As1 Nd Ag 96.31(3) 9_556 9_666
As1 Nd Ag 48.53(2) 9_566 9_666
As1 Nd Ag 96.31(3) 9_656 9_666
As2 Nd Ag 174.579(17) 9_655 9_666
As2 Nd Ag 127.991(6) 1_455 9_666
As2 Nd Ag 103.624(10) 9_665 9_666
As2 Nd Ag 127.991(6) . 9_666
Ag Nd Ag 48.459(11) . 9_666
As1 Nd Zn 48.53(2) 9_666 9_666
As1 Nd Zn 96.31(3) 9_556 9_666
As1 Nd Zn 48.53(2) 9_566 9_666
As1 Nd Zn 96.31(3) 9_656 9_666
As2 Nd Zn 174.579(17) 9_655 9_666
As2 Nd Zn 127.991(6) 1_455 9_666
As2 Nd Zn 103.624(10) 9_665 9_666
As2 Nd Zn 127.991(6) . 9_666
Ag Nd Zn 48.459(11) . 9_666
Ag Nd Zn 0.0 9_666 9_666
As1 Ag As1 116.35(3) 9_656 1_655
As1 Ag As1 96.45(5) 9_656 9_666
As1 Ag As1 116.35(3) 1_655 9_666
As1 Ag As1 116.35(3) 9_656 .
As1 Ag As1 96.45(5) 1_655 .
As1 Ag As1 116.35(3) 9_666 .
As1 Ag Zn 121.827(14) 9_656 9_766
As1 Ag Zn 58.173(14) 1_655 9_766
As1 Ag Zn 58.173(14) 9_666 9_766
As1 Ag Zn 121.827(14) . 9_766
As1 Ag Zn 58.173(14) 9_656 9_656
As1 Ag Zn 121.827(14) 1_655 9_656
As1 Ag Zn 121.827(14) 9_666 9_656
As1 Ag Zn 58.173(14) . 9_656
Zn Ag Zn 180.0 9_766 9_656
As1 Ag Ag 58.173(14) 9_656 9_656
As1 Ag Ag 121.827(14) 1_655 9_656
As1 Ag Ag 121.827(14) 9_666 9_656
As1 Ag Ag 58.173(14) . 9_656
Zn Ag Ag 180.0 9_766 9_656
Zn Ag Ag 0.0 9_656 9_656
As1 Ag Ag 121.827(14) 9_656 9_766
As1 Ag Ag 58.173(14) 1_655 9_766
As1 Ag Ag 58.173(14) 9_666 9_766
As1 Ag Ag 121.827(14) . 9_766
Zn Ag Ag 0.0 9_766 9_766
Zn Ag Ag 180.0 9_656 9_766
Ag Ag Ag 180.0 9_656 9_766
As1 Ag Zn 121.827(14) 9_656 9_666
As1 Ag Zn 121.827(14) 1_655 9_666
As1 Ag Zn 58.173(14) 9_666 9_666
As1 Ag Zn 58.173(14) . 9_666
Zn Ag Zn 90.0 9_766 9_666
Zn Ag Zn 90.0 9_656 9_666
Ag Ag Zn 90.0 9_656 9_666
Ag Ag Zn 90.0 9_766 9_666
As1 Ag Ag 121.827(14) 9_656 9_666
As1 Ag Ag 121.827(14) 1_655 9_666
As1 Ag Ag 58.173(14) 9_666 9_666
As1 Ag Ag 58.173(14) . 9_666
Zn Ag Ag 90.0 9_766 9_666
Zn Ag Ag 90.0 9_656 9_666
Ag Ag Ag 90.0 9_656 9_666
Ag Ag Ag 90.0 9_766 9_666
Zn Ag Ag 0.0 9_666 9_666
As1 Ag Ag 58.173(14) 9_656 9_756
As1 Ag Ag 58.173(14) 1_655 9_756
As1 Ag Ag 121.827(14) 9_666 9_756
As1 Ag Ag 121.827(14) . 9_756
Zn Ag Ag 90.0 9_766 9_756
Zn Ag Ag 90.0 9_656 9_756
Ag Ag Ag 90.0 9_656 9_756
Ag Ag Ag 90.0 9_766 9_756
Zn Ag Ag 180.0 9_666 9_756
Ag Ag Ag 180.0 9_666 9_756
As1 Ag Zn 58.173(14) 9_656 9_756
As1 Ag Zn 58.173(14) 1_655 9_756
As1 Ag Zn 121.827(14) 9_666 9_756
As1 Ag Zn 121.827(14) . 9_756
Zn Ag Zn 90.0 9_766 9_756
Zn Ag Zn 90.0 9_656 9_756
Ag Ag Zn 90.0 9_656 9_756
Ag Ag Zn 90.0 9_766 9_756
Zn Ag Zn 180.0 9_666 9_756
Ag Ag Zn 180.0 9_666 9_756
Ag Ag Zn 0.0 9_756 9_756
Zn As1 Zn 63.65(3) 9_656 1_455
Zn As1 Ag 0.0 9_656 9_656
Zn As1 Ag 63.65(3) 1_455 9_656
Zn As1 Ag 63.65(3) 9_656 1_455
Zn As1 Ag 0.0 1_455 1_455
Ag As1 Ag 63.65(3) 9_656 1_455
Zn As1 Zn 96.45(5) 9_656 9_666
Zn As1 Zn 63.65(3) 1_455 9_666
Ag As1 Zn 96.45(5) 9_656 9_666
Ag As1 Zn 63.65(3) 1_455 9_666
Zn As1 Ag 63.65(3) 9_656 .
Zn As1 Ag 96.45(5) 1_455 .
Ag As1 Ag 63.65(3) 9_656 .
Ag As1 Ag 96.45(5) 1_455 .
Zn As1 Ag 63.65(3) 9_666 .
Zn As1 Ag 96.45(5) 9_656 9_666
Zn As1 Ag 63.65(3) 1_455 9_666
Ag As1 Ag 96.45(5) 9_656 9_666
Ag As1 Ag 63.65(3) 1_455 9_666
Zn As1 Ag 0.0 9_666 9_666
Ag As1 Ag 63.65(3) . 9_666
Zn As1 Nd 136.22(3) 9_656 9_666
Zn As1 Nd 136.22(3) 1_455 9_666
Ag As1 Nd 136.22(3) 9_656 9_666
Ag As1 Nd 136.22(3) 1_455 9_666
Zn As1 Nd 74.327(14) 9_666 9_666
Ag As1 Nd 74.327(14) . 9_666
Ag As1 Nd 74.327(14) 9_666 9_666
Zn As1 Nd 74.327(14) 9_656 9_556
Zn As1 Nd 74.327(14) 1_455 9_556
Ag As1 Nd 74.327(14) 9_656 9_556
Ag As1 Nd 74.327(14) 1_455 9_556
Zn As1 Nd 136.22(3) 9_666 9_556
Ag As1 Nd 136.22(3) . 9_556
Ag As1 Nd 136.22(3) 9_666 9_556
Nd As1 Nd 140.35(6) 9_666 9_556
Zn As1 Nd 136.22(3) 9_656 9_566
Zn As1 Nd 74.327(14) 1_455 9_566
Ag As1 Nd 136.22(3) 9_656 9_566
Ag As1 Nd 74.327(14) 1_455 9_566
Zn As1 Nd 74.327(14) 9_666 9_566
Ag As1 Nd 136.22(3) . 9_566
Ag As1 Nd 74.327(14) 9_666 9_566
Nd As1 Nd 83.39(2) 9_666 9_566
Nd As1 Nd 83.39(2) 9_556 9_566
Zn As1 Nd 74.327(14) 9_656 9_656
Zn As1 Nd 136.22(3) 1_455 9_656
Ag As1 Nd 74.327(14) 9_656 9_656
Ag As1 Nd 136.22(3) 1_455 9_656
Zn As1 Nd 136.22(3) 9_666 9_656
Ag As1 Nd 74.327(14) . 9_656
Ag As1 Nd 136.22(3) 9_666 9_656
Nd As1 Nd 83.39(2) 9_666 9_656
Nd As1 Nd 83.39(2) 9_556 9_656
Nd As1 Nd 140.35(6) 9_566 9_656
As2 As2 As2 180.0 9_765 9_655
As2 As2 As2 90.0 9_765 9_665
As2 As2 As2 90.0 9_655 9_665
As2 As2 As2 90.0 9_765 9_755
As2 As2 As2 90.0 9_655 9_755
As2 As2 As2 180.0 9_665 9_755
As2 As2 Nd 117.578(7) 9_765 9_655
As2 As2 Nd 62.422(6) 9_655 9_655
As2 As2 Nd 117.578(7) 9_665 9_655
As2 As2 Nd 62.422(6) 9_755 9_655
As2 As2 Nd 62.422(7) 9_765 1_655
As2 As2 Nd 117.578(7) 9_655 1_655
As2 As2 Nd 117.578(7) 9_665 1_655
As2 As2 Nd 62.422(7) 9_755 1_655
Nd As2 Nd 124.843(13) 9_655 1_655
As2 As2 Nd 62.422(6) 9_765 9_665
As2 As2 Nd 117.578(7) 9_655 9_665
As2 As2 Nd 62.422(6) 9_665 9_665
As2 As2 Nd 117.578(7) 9_755 9_665
Nd As2 Nd 81.80(2) 9_655 9_665
Nd As2 Nd 124.843(13) 1_655 9_665
As2 As2 Nd 117.578(6) 9_765 .
As2 As2 Nd 62.422(6) 9_655 .
As2 As2 Nd 62.422(6) 9_665 .
As2 As2 Nd 117.578(6) 9_755 .
Nd As2 Nd 124.843(13) 9_655 .
Nd As2 Nd 81.80(2) 1_655 .
Nd As2 Nd 124.843(13) 9_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd As1 3.0438(7) 9_666
Nd As1 3.0438(7) 9_556
Nd As1 3.0438(7) 9_566
Nd As1 3.0438(7) 9_656
Nd As2 3.0925(7) 9_655
Nd As2 3.0925(7) 1_455
Nd As2 3.0925(7) 9_665
Nd As2 3.0925(7) .
Nd Ag 3.4887(7) .
Nd Ag 3.4887(7) 9_666
Nd Zn 3.4887(7) 9_666
Ag As1 2.7149(11) 9_656
Ag As1 2.7149(11) 1_655
Ag As1 2.7149(11) 9_666
Ag As1 2.7149(11) .
Ag Zn 2.8634(4) 9_766
Ag Zn 2.8634(4) 9_656
Ag Ag 2.8634(4) 9_656
Ag Ag 2.8634(4) 9_766
Ag Zn 2.8634(3) 9_666
Ag Ag 2.8634(3) 9_666
Ag Ag 2.8634(4) 9_756
Ag Zn 2.8634(4) 9_756
As1 Zn 2.7149(11) 9_656
As1 Zn 2.7149(11) 1_455
As1 Ag 2.7149(11) 9_656
As1 Ag 2.7149(11) 1_455
As1 Zn 2.7149(11) 9_666
As1 Ag 2.7149(11) 9_666
As1 Nd 3.0439(7) 9_666
As1 Nd 3.0439(7) 9_556
As1 Nd 3.0439(7) 9_566
As1 Nd 3.0439(7) 9_656
As2 As2 2.8634(4) 9_765
As2 As2 2.8634(3) 9_655
As2 As2 2.8634(3) 9_665
As2 As2 2.8634(4) 9_755
As2 Nd 3.0925(7) 9_655
As2 Nd 3.0925(7) 1_655
As2 Nd 3.0925(7) 9_665
