#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:08:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179363 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/60/4326070.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_4326070
loop_
_publ_author_name
'Hua He'
'Chauntae Tyson'
'Svilen Bobev'
_publ_section_title
;
 Eight-Coordinated Arsenic in the Zintl Phases RbCd4As3 and RbZn4As3:
 Synthesis and Structural Characterization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8375
_journal_page_last               8383
_journal_paper_doi               10.1021/ic2009418
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'P3 Zn4, K'
_chemical_formula_sum            'K P3 Zn4'
_chemical_formula_weight         393.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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            3
_cell_length_a                   4.0454(5)
_cell_length_b                   4.0454(5)
_cell_length_c                   34.184(6)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.79
_cell_volume                     484.48(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            1359
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    15.926
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    4.046
_exptl_crystal_description       bar
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0210
_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)+(0.0155P)²+2.3558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                172
_reflns_number_total             198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2009418_si_002_KZn4P3.cif
_cod_data_source_block           KZn4P3
_cod_original_cell_volume        484.49(12)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4326070
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+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
K1 K 0.0000 0.0000 0.5000 0.0146(4) Uani 1 12 d S
Zn1 Zn 0.0000 0.0000 0.30324(2) 0.0157(2) Uani 1 6 d S
Zn2 Zn 0.0000 0.0000 0.08656(2) 0.0138(2) Uani 1 6 d S
P1 P 0.0000 0.0000 0.23407(5) 0.0100(4) Uani 1 6 d S
P2 P 0.0000 0.0000 0.0000 0.0116(5) Uani 1 12 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'
K K 0.2009 0.2494 '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'
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
P1 K1 P1 180.0 31_445 7
P1 K1 P1 76.12(3) 31_445 31
P1 K1 P1 103.88(3) 7 31
P1 K1 P1 103.88(3) 31_445 7_445
P1 K1 P1 76.12(3) 7 7_445
P1 K1 P1 180.0 31 7_445
P1 K1 P1 76.12(3) 31_445 31_545
P1 K1 P1 103.88(3) 7 31_545
P1 K1 P1 76.12(3) 31 31_545
P1 K1 P1 103.88(3) 7_445 31_545
P1 K1 P1 103.88(3) 31_445 7_455
P1 K1 P1 76.12(3) 7 7_455
P1 K1 P1 103.88(3) 31 7_455
P1 K1 P1 76.12(3) 7_445 7_455
P1 K1 P1 180.00(4) 31_545 7_455
P1 K1 Zn2 139.936(12) 31_445 31
P1 K1 Zn2 40.064(12) 7 31
P1 K1 Zn2 94.15(3) 31 31
P1 K1 Zn2 85.85(3) 7_445 31
P1 K1 Zn2 139.935(12) 31_545 31
P1 K1 Zn2 40.065(12) 7_455 31
P1 K1 Zn2 40.064(12) 31_445 7_445
P1 K1 Zn2 139.936(12) 7 7_445
P1 K1 Zn2 85.85(3) 31 7_445
P1 K1 Zn2 94.15(3) 7_445 7_445
P1 K1 Zn2 40.065(12) 31_545 7_445
P1 K1 Zn2 139.935(12) 7_455 7_445
Zn2 K1 Zn2 180.0 31 7_445
P1 K1 Zn2 94.15(3) 31_445 31_445
P1 K1 Zn2 85.85(3) 7 31_445
P1 K1 Zn2 139.936(12) 31 31_445
P1 K1 Zn2 40.064(12) 7_445 31_445
P1 K1 Zn2 139.935(12) 31_545 31_445
P1 K1 Zn2 40.065(12) 7_455 31_445
Zn2 K1 Zn2 68.391(17) 31 31_445
Zn2 K1 Zn2 111.609(18) 7_445 31_445
P1 K1 Zn2 85.85(3) 31_445 7
P1 K1 Zn2 94.15(3) 7 7
P1 K1 Zn2 40.064(12) 31 7
P1 K1 Zn2 139.936(12) 7_445 7
P1 K1 Zn2 40.065(12) 31_545 7
P1 K1 Zn2 139.935(12) 7_455 7
Zn2 K1 Zn2 111.609(17) 31 7
Zn2 K1 Zn2 68.391(17) 7_445 7
Zn2 K1 Zn2 180.0 31_445 7
P1 K1 Zn2 40.065(12) 31_445 7_455
P1 K1 Zn2 139.935(12) 7 7_455
P1 K1 Zn2 40.065(12) 31 7_455
P1 K1 Zn2 139.935(12) 7_445 7_455
P1 K1 Zn2 85.85(3) 31_545 7_455
P1 K1 Zn2 94.15(3) 7_455 7_455
Zn2 K1 Zn2 111.609(17) 31 7_455
Zn2 K1 Zn2 68.391(17) 7_445 7_455
Zn2 K1 Zn2 111.609(18) 31_445 7_455
Zn2 K1 Zn2 68.391(18) 7 7_455
P1 K1 Zn2 139.935(12) 31_445 31_545
P1 K1 Zn2 40.065(12) 7 31_545
P1 K1 Zn2 139.935(12) 31 31_545
P1 K1 Zn2 40.065(12) 7_445 31_545
P1 K1 Zn2 94.15(3) 31_545 31_545
P1 K1 Zn2 85.85(3) 7_455 31_545
Zn2 K1 Zn2 68.391(18) 31 31_545
Zn2 K1 Zn2 111.609(17) 7_445 31_545
Zn2 K1 Zn2 68.391(18) 31_445 31_545
Zn2 K1 Zn2 111.609(18) 7 31_545
Zn2 K1 Zn2 180.000(18) 7_455 31_545
P1 Zn1 P2 113.776(17) . 7
P1 Zn1 P2 113.776(17) . 7_445
P2 Zn1 P2 104.84(2) 7 7_445
P1 Zn1 P2 113.776(17) . 7_455
P2 Zn1 P2 104.84(2) 7 7_455
P2 Zn1 P2 104.84(2) 7_445 7_455
P1 Zn1 Zn2 50.429(18) . 25_445
P2 Zn1 Zn2 127.557(9) 7 25_445
P2 Zn1 Zn2 63.347(18) 7_445 25_445
P2 Zn1 Zn2 127.556(9) 7_455 25_445
P1 Zn1 Zn2 50.429(17) . 25
P2 Zn1 Zn2 63.347(18) 7 25
P2 Zn1 Zn2 127.557(9) 7_445 25
P2 Zn1 Zn2 127.556(9) 7_455 25
Zn2 Zn1 Zn2 83.76(3) 25_445 25
P1 Zn1 Zn2 50.430(17) . 25_455
P2 Zn1 Zn2 127.556(9) 7 25_455
P2 Zn1 Zn2 127.556(9) 7_445 25_455
P2 Zn1 Zn2 63.346(18) 7_455 25_455
Zn2 Zn1 Zn2 83.76(3) 25_445 25_455
Zn2 Zn1 Zn2 83.76(3) 25 25_455
P1 Zn1 Zn1 131.38(2) . 31
P2 Zn1 Zn1 52.421(10) 7 31
P2 Zn1 Zn1 114.84(4) 7_445 31
P2 Zn1 Zn1 52.422(10) 7_455 31
Zn2 Zn1 Zn1 178.19(4) 25_445 31
Zn2 Zn1 Zn1 97.579(15) 25 31
Zn2 Zn1 Zn1 97.579(15) 25_455 31
P1 Zn1 Zn1 131.38(2) . 31_445
P2 Zn1 Zn1 114.84(4) 7 31_445
P2 Zn1 Zn1 52.421(10) 7_445 31_445
P2 Zn1 Zn1 52.422(10) 7_455 31_445
Zn2 Zn1 Zn1 97.579(15) 25_445 31_445
Zn2 Zn1 Zn1 178.19(4) 25 31_445
Zn2 Zn1 Zn1 97.579(15) 25_455 31_445
Zn1 Zn1 Zn1 81.06(3) 31 31_445
P1 Zn1 Zn1 131.38(2) . 31_545
P2 Zn1 Zn1 52.422(10) 7 31_545
P2 Zn1 Zn1 52.422(10) 7_445 31_545
P2 Zn1 Zn1 114.85(4) 7_455 31_545
Zn2 Zn1 Zn1 97.579(15) 25_445 31_545
Zn2 Zn1 Zn1 97.579(15) 25 31_545
Zn2 Zn1 Zn1 178.19(4) 25_455 31_545
Zn1 Zn1 Zn1 81.06(3) 31 31_545
Zn1 Zn1 Zn1 81.06(3) 31_445 31_545
P1 Zn2 P1 116.74(3) 25 25_445
P1 Zn2 P1 116.73(3) 25 25_455
P1 Zn2 P1 116.73(3) 25_445 25_455
P1 Zn2 Zn1 119.70(3) 25 25_445
P1 Zn2 Zn1 50.10(4) 25_445 25_445
P1 Zn2 Zn1 119.70(3) 25_455 25_445
P1 Zn2 Zn1 50.10(4) 25 25
P1 Zn2 Zn1 119.70(3) 25_445 25
P1 Zn2 Zn1 119.70(3) 25_455 25
Zn1 Zn2 Zn1 83.76(3) 25_445 25
P1 Zn2 Zn1 119.70(3) 25 25_455
P1 Zn2 Zn1 119.70(3) 25_445 25_455
P1 Zn2 Zn1 50.10(4) 25_455 25_455
Zn1 Zn2 Zn1 83.76(3) 25_445 25_455
Zn1 Zn2 Zn1 83.76(3) 25 25_455
P1 Zn2 K1 62.73(3) 25 13_554
P1 Zn2 K1 119.93(5) 25_445 13_554
P1 Zn2 K1 62.74(3) 25_455 13_554
Zn1 Zn2 K1 170.03(2) 25_445 13_554
Zn1 Zn2 K1 103.565(14) 25 13_554
Zn1 Zn2 K1 103.565(14) 25_455 13_554
P1 Zn2 K1 119.93(5) 25 13_444
P1 Zn2 K1 62.73(3) 25_445 13_444
P1 Zn2 K1 62.74(3) 25_455 13_444
Zn1 Zn2 K1 103.565(14) 25_445 13_444
Zn1 Zn2 K1 170.03(2) 25 13_444
Zn1 Zn2 K1 103.565(14) 25_455 13_444
K1 Zn2 K1 68.389(17) 13_554 13_444
P1 Zn2 K1 62.74(3) 25 13_544
P1 Zn2 K1 62.74(3) 25_445 13_544
P1 Zn2 K1 119.93(5) 25_455 13_544
Zn1 Zn2 K1 103.565(14) 25_445 13_544
Zn1 Zn2 K1 103.565(14) 25 13_544
Zn1 Zn2 K1 170.03(2) 25_455 13_544
K1 Zn2 K1 68.389(17) 13_554 13_544
K1 Zn2 K1 68.389(17) 13_444 13_544
Zn1 P1 Zn2 79.47(4) . 25
Zn1 P1 Zn2 79.47(4) . 25_445
Zn2 P1 Zn2 116.74(3) 25 25_445
Zn1 P1 Zn2 79.47(4) . 25_455
Zn2 P1 Zn2 116.74(3) 25 25_455
Zn2 P1 Zn2 116.74(3) 25_445 25_455
Zn1 P1 K1 134.61(2) . 13_444
Zn2 P1 K1 145.92(6) 25 13_444
Zn2 P1 K1 77.20(3) 25_445 13_444
Zn2 P1 K1 77.20(3) 25_455 13_444
Zn1 P1 K1 134.61(2) . 13_554
Zn2 P1 K1 77.20(3) 25 13_554
Zn2 P1 K1 145.92(6) 25_445 13_554
Zn2 P1 K1 77.20(3) 25_455 13_554
K1 P1 K1 76.12(3) 13_444 13_554
Zn1 P1 K1 134.61(2) . 13_544
Zn2 P1 K1 77.20(3) 25 13_544
Zn2 P1 K1 77.20(3) 25_445 13_544
Zn2 P1 K1 145.92(6) 25_455 13_544
K1 P1 K1 76.12(3) 13_444 13_544
K1 P1 K1 76.12(3) 13_554 13_544
Zn1 P2 Zn1 180.00(3) 25 13_444
Zn1 P2 Zn1 104.85(2) 25 25_445
Zn1 P2 Zn1 75.15(2) 13_444 25_445
Zn1 P2 Zn1 75.15(2) 25 13_554
Zn1 P2 Zn1 104.85(2) 13_444 13_554
Zn1 P2 Zn1 180.00(3) 25_445 13_554
Zn1 P2 Zn1 75.15(2) 25 13_544
Zn1 P2 Zn1 104.85(2) 13_444 13_544
Zn1 P2 Zn1 75.15(2) 25_445 13_544
Zn1 P2 Zn1 104.85(2) 13_554 13_544
Zn1 P2 Zn1 104.85(2) 25 25_455
Zn1 P2 Zn1 75.15(2) 13_444 25_455
Zn1 P2 Zn1 104.85(2) 25_445 25_455
Zn1 P2 Zn1 75.15(2) 13_554 25_455
Zn1 P2 Zn1 180.00(3) 13_544 25_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 P1 3.2809(12) 31_445
K1 P1 3.2809(12) 7
K1 P1 3.2809(12) 31
K1 P1 3.2809(12) 7_445
K1 P1 3.2810(12) 31_545
K1 P1 3.2810(12) 7_455
K1 Zn2 3.5990(8) 31
K1 Zn2 3.5990(8) 7_445
K1 Zn2 3.5990(8) 31_445
K1 Zn2 3.5990(8) 7
K1 Zn2 3.5990(8) 7_455
K1 Zn2 3.5990(8) 31_545
Zn1 P1 2.364(2) .
Zn1 P2 2.5522(4) 7
Zn1 P2 2.5522(4) 7_445
Zn1 P2 2.5522(4) 7_455
Zn1 Zn2 3.0300(8) 25_445
Zn1 Zn2 3.0300(8) 25
Zn1 Zn2 3.0300(8) 25_455
Zn1 Zn1 3.1127(11) 31
Zn1 Zn1 3.1127(11) 31_445
Zn1 Zn1 3.1127(11) 31_545
Zn2 P1 2.3756(4) 25
Zn2 P1 2.3756(4) 25_445
Zn2 P1 2.3757(4) 25_455
Zn2 Zn1 3.0299(8) 25_445
Zn2 Zn1 3.0299(8) 25
Zn2 Zn1 3.0299(8) 25_455
Zn2 K1 3.5991(8) 13_554
Zn2 K1 3.5991(8) 13_444
Zn2 K1 3.5991(8) 13_544
P1 Zn2 2.3756(4) 25
P1 Zn2 2.3756(4) 25_445
P1 Zn2 2.3757(4) 25_455
P1 K1 3.2809(12) 13_444
P1 K1 3.2809(12) 13_554
P1 K1 3.2809(12) 13_544
P2 Zn1 2.5522(4) 25
P2 Zn1 2.5522(4) 13_444
P2 Zn1 2.5522(4) 25_445
P2 Zn1 2.5522(4) 13_554
P2 Zn1 2.5522(4) 13_544
P2 Zn1 2.5522(4) 25_455
