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#$Date: 2021-06-11 10:33:37 +0300 (Fri, 11 Jun 2021) $
#$Revision: 266397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563343.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_1563343
loop_
_publ_author_name
'Blanchard, Peter E.R.'
'Stoyko, Stanislav S.'
'Cavell, Ronald G.'
'Mar, Arthur'
_publ_section_title
;
 Crystal and electronic structures of CaAl2Si2-type rare-earth copper zinc
 phosphides RECuZnP2 (RE=Pr, Nd, Gd--Tm, Lu)
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              97
_journal_page_last               103
_journal_paper_doi               10.1016/j.jssc.2010.11.001
_journal_volume                  184
_journal_year                    2011
_chemical_formula_structural     'Er Cu Zn P2'
_chemical_formula_sum            'Cu Er P2 Zn'
_chemical_formula_weight         358.11
_chemical_name_common            'erbium copper zinc phosphide (1/1/1/2)'
_chemical_name_systematic        'erbium copper zinc phosphide (1/1/1/2)'
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   3.9469(3)
_cell_length_b                   3.9469(3)
_cell_length_c                   6.4636(4)
_cell_measurement_reflns_used    1732
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33.03
_cell_measurement_theta_min      3.17
_cell_volume                     87.200(11)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8/SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1153
_diffrn_reflns_theta_full        32.89
_diffrn_reflns_theta_max         32.89
_diffrn_reflns_theta_min         3.15
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    37.339
_exptl_absorpt_correction_T_max  0.2376
_exptl_absorpt_correction_T_min  0.0825
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             157
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.266
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.289(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0118
_refine_ls_R_factor_gt           0.0118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0108P)²+0.2664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0289
_refine_ls_wR_factor_ref         0.0289
_reflns_number_gt                153
_reflns_number_total             153
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            JSSC-2011-184-97.cif
_cod_data_source_block           ErCuZnP2
_cod_database_code               1563343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er 0.0000 0.0000 0.0000 0.00728(16) Uani 1 12 d S . .
Cu Cu 0.3333 0.6667 0.36807(11) 0.01204(17) Uani 0.50 6 d SP . .
Zn Zn 0.3333 0.6667 0.36807(11) 0.01204(17) Uani 0.50 6 d SP . .
P P 0.3333 0.6667 0.74863(18) 0.0068(2) Uani 1 6 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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
P Er P 89.68(3) 7_666 7_566
P Er P 90.32(3) 7_666 1_544
P Er P 180.0 7_566 1_544
P Er P 180.00(4) 7_666 1_444
P Er P 90.32(3) 7_566 1_444
P Er P 89.68(3) 1_544 1_444
P Er P 89.68(3) 7_666 7_556
P Er P 89.68(3) 7_566 7_556
P Er P 90.32(3) 1_544 7_556
P Er P 90.32(3) 1_444 7_556
P Er P 90.32(3) 7_666 1_554
P Er P 90.32(3) 7_566 1_554
P Er P 89.68(3) 1_544 1_554
P Er P 89.68(3) 1_444 1_554
P Er P 180.0 7_556 1_554
P Er Cu 45.504(11) 7_666 .
P Er Cu 45.504(11) 7_566 .
P Er Cu 134.496(11) 1_544 .
P Er Cu 134.496(11) 1_444 .
P Er Cu 98.28(2) 7_556 .
P Er Cu 81.72(2) 1_554 .
P Er Zn 134.496(11) 7_666 7
P Er Zn 134.496(11) 7_566 7
P Er Zn 45.504(11) 1_544 7
P Er Zn 45.504(11) 1_444 7
P Er Zn 81.72(2) 7_556 7
P Er Zn 98.28(2) 1_554 7
Cu Er Zn 180.000(17) . 7
P Er Cu 134.496(11) 7_666 7
P Er Cu 134.496(11) 7_566 7
P Er Cu 45.504(11) 1_544 7
P Er Cu 45.504(11) 1_444 7
P Er Cu 81.72(2) 7_556 7
P Er Cu 98.28(2) 1_554 7
Cu Er Cu 180.000(17) . 7
Zn Er Cu 0.000(17) 7 7
P Er Zn 134.496(11) 7_666 7_565
P Er Zn 81.72(2) 7_566 7_565
P Er Zn 98.28(2) 1_544 7_565
P Er Zn 45.504(11) 1_444 7_565
P Er Zn 134.496(11) 7_556 7_565
P Er Zn 45.504(11) 1_554 7_565
Cu Er Zn 106.396(14) . 7_565
Zn Er Zn 73.604(14) 7 7_565
Cu Er Zn 73.604(14) 7 7_565
P Er Cu 45.504(11) 7_666 1_545
P Er Cu 98.28(2) 7_566 1_545
P Er Cu 81.72(2) 1_544 1_545
P Er Cu 134.496(11) 1_444 1_545
P Er Cu 45.504(11) 7_556 1_545
P Er Cu 134.496(11) 1_554 1_545
Cu Er Cu 73.604(14) . 1_545
Zn Er Cu 106.396(14) 7 1_545
Cu Er Cu 106.396(14) 7 1_545
Zn Er Cu 180.0 7_565 1_545
P Cu P 110.60(3) 7_566 7_676
P Cu P 110.60(3) 7_566 7_666
P Cu P 110.60(3) 7_676 7_666
P Cu P 108.31(3) 7_566 .
P Cu P 108.31(3) 7_676 .
P Cu P 108.31(3) 7_666 .
P Cu Zn 124.632(18) 7_566 7_676
P Cu Zn 55.13(3) 7_676 7_676
P Cu Zn 124.632(18) 7_666 7_676
P Cu Zn 53.19(2) . 7_676
P Cu Cu 124.632(18) 7_566 7_676
P Cu Cu 55.13(3) 7_676 7_676
P Cu Cu 124.632(18) 7_666 7_676
P Cu Cu 53.19(2) . 7_676
Zn Cu Cu 0.00(2) 7_676 7_676
P Cu Cu 55.13(3) 7_566 7_566
P Cu Cu 124.632(18) 7_676 7_566
P Cu Cu 124.632(18) 7_666 7_566
P Cu Cu 53.19(2) . 7_566
Zn Cu Cu 87.79(3) 7_676 7_566
Cu Cu Cu 87.79(3) 7_676 7_566
P Cu Zn 55.13(3) 7_566 7_566
P Cu Zn 124.632(18) 7_676 7_566
P Cu Zn 124.632(18) 7_666 7_566
P Cu Zn 53.19(2) . 7_566
Zn Cu Zn 87.79(3) 7_676 7_566
Cu Cu Zn 87.79(3) 7_676 7_566
Cu Cu Zn 0.0 7_566 7_566
P Cu Cu 124.632(18) 7_566 7_666
P Cu Cu 124.632(18) 7_676 7_666
P Cu Cu 55.13(3) 7_666 7_666
P Cu Cu 53.19(2) . 7_666
Zn Cu Cu 87.79(3) 7_676 7_666
Cu Cu Cu 87.79(3) 7_676 7_666
Cu Cu Cu 87.79(3) 7_566 7_666
Zn Cu Cu 87.79(3) 7_566 7_666
P Cu Zn 124.632(18) 7_566 7_666
P Cu Zn 124.632(18) 7_676 7_666
P Cu Zn 55.13(3) 7_666 7_666
P Cu Zn 53.19(2) . 7_666
Zn Cu Zn 87.79(3) 7_676 7_666
Cu Cu Zn 87.79(3) 7_676 7_666
Cu Cu Zn 87.79(3) 7_566 7_666
Zn Cu Zn 87.79(3) 7_566 7_666
Cu Cu Zn 0.00(2) 7_666 7_666
P Cu Er 56.27(2) 7_566 .
P Cu Er 115.45(4) 7_676 .
P Cu Er 56.27(2) 7_666 .
P Cu Er 136.233(9) . .
Zn Cu Er 170.58(3) 7_676 .
Cu Cu Er 170.58(3) 7_676 .
Cu Cu Er 98.965(13) 7_566 .
Zn Cu Er 98.965(13) 7_566 .
Cu Cu Er 98.965(13) 7_666 .
Zn Cu Er 98.965(13) 7_666 .
P Cu Er 56.27(2) 7_566 1_565
P Cu Er 56.27(2) 7_676 1_565
P Cu Er 115.45(4) 7_666 1_565
P Cu Er 136.233(9) . 1_565
Zn Cu Er 98.965(13) 7_676 1_565
Cu Cu Er 98.965(13) 7_676 1_565
Cu Cu Er 98.965(13) 7_566 1_565
Zn Cu Er 98.965(13) 7_566 1_565
Cu Cu Er 170.58(3) 7_666 1_565
Zn Cu Er 170.58(3) 7_666 1_565
Er Cu Er 73.604(14) . 1_565
Zn P Cu 0.0 7_566 7_566
Zn P Zn 110.60(3) 7_566 7_676
Cu P Zn 110.60(3) 7_566 7_676
Zn P Cu 110.60(3) 7_566 7_676
Cu P Cu 110.60(3) 7_566 7_676
Zn P Cu 0.00(3) 7_676 7_676
Zn P Zn 110.60(3) 7_566 7_666
Cu P Zn 110.60(3) 7_566 7_666
Zn P Zn 110.60(3) 7_676 7_666
Cu P Zn 110.60(3) 7_676 7_666
Zn P Cu 110.60(3) 7_566 7_666
Cu P Cu 110.60(3) 7_566 7_666
Zn P Cu 110.60(3) 7_676 7_666
Cu P Cu 110.60(3) 7_676 7_666
Zn P Cu 0.00(3) 7_666 7_666
Zn P Cu 71.69(3) 7_566 .
Cu P Cu 71.69(3) 7_566 .
Zn P Cu 71.69(3) 7_676 .
Cu P Cu 71.69(3) 7_676 .
Zn P Cu 71.69(3) 7_666 .
Cu P Cu 71.69(3) 7_666 .
Zn P Er 162.83(5) 7_566 1_666
Cu P Er 162.83(5) 7_566 1_666
Zn P Er 78.225(14) 7_676 1_666
Cu P Er 78.225(14) 7_676 1_666
Zn P Er 78.225(14) 7_666 1_666
Cu P Er 78.225(14) 7_666 1_666
Cu P Er 125.49(2) . 1_666
Zn P Er 78.225(14) 7_566 1_566
Cu P Er 78.225(14) 7_566 1_566
Zn P Er 78.225(14) 7_676 1_566
Cu P Er 78.225(14) 7_676 1_566
Zn P Er 162.83(5) 7_666 1_566
Cu P Er 162.83(5) 7_666 1_566
Cu P Er 125.49(2) . 1_566
Er P Er 89.68(3) 1_666 1_566
Zn P Er 78.225(14) 7_566 1_556
Cu P Er 78.225(14) 7_566 1_556
Zn P Er 162.83(5) 7_676 1_556
Cu P Er 162.83(5) 7_676 1_556
Zn P Er 78.225(14) 7_666 1_556
Cu P Er 78.225(14) 7_666 1_556
Cu P Er 125.49(2) . 1_556
Er P Er 89.68(3) 1_666 1_556
Er P Er 89.68(3) 1_566 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er P 2.7987(7) 7_666
Er P 2.7987(7) 7_566
Er P 2.7987(7) 1_544
Er P 2.7987(7) 1_444
Er P 2.7987(7) 7_556
Er P 2.7987(7) 1_554
Er Cu 3.2943(5) .
Er Zn 3.2943(5) 7
Er Cu 3.2943(5) 7
Er Zn 3.2943(5) 7_565
Er Cu 3.2943(5) 1_545
Cu P 2.4003(5) 7_566
Cu P 2.4003(5) 7_676
Cu P 2.4003(5) 7_666
Cu P 2.4598(14) .
Cu Zn 2.8463(9) 7_676
Cu Cu 2.8463(9) 7_676
Cu Cu 2.8463(9) 7_566
Cu Zn 2.8463(9) 7_566
Cu Cu 2.8463(9) 7_666
Cu Zn 2.8463(9) 7_666
Cu Er 3.2943(5) 1_565
P Zn 2.4003(5) 7_566
P Cu 2.4003(5) 7_566
P Zn 2.4003(5) 7_676
P Cu 2.4003(5) 7_676
P Zn 2.4003(5) 7_666
P Cu 2.4003(5) 7_666
P Er 2.7987(7) 1_666
P Er 2.7987(7) 1_566
P Er 2.7987(7) 1_556
