#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:08:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179363 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/60/4326068.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_4326068
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         'As3 Cd4, K'
_chemical_formula_sum            'As3 Cd4 K'
_chemical_formula_weight         713.46
_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                   4.4714(9)
_cell_length_b                   4.4714(9)
_cell_length_c                   35.910(11)
_cell_measurement_reflns_used    243
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      1.70
_cell_volume                     621.8(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0160
_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       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            2844
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    22.402
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    5.716
_exptl_crystal_description       bar
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.620
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0178
_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)+(0.0241P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                235
_reflns_number_total             243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2009418_si_002_KCd4As3.cif
_cod_data_source_block           KCd4As3
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4326068
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
Cd1 Cd 0.0000 0.0000 0.089183(16) 0.01773(17) Uani 1 6 d S
Cd2 Cd 0.0000 0.0000 0.301410(15) 0.02095(17) Uani 1 6 d S
As1 As 0.0000 0.0000 0.227750(19) 0.01180(18) Uani 1 6 d S
As2 As 0.0000 0.0000 0.0000 0.0145(2) Uani 1 12 d S
K1 K 0.0000 0.0000 0.5000 0.0182(4) 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
K K 0.2009 0.2494 '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'
Cd Cd -0.8075 1.2024 '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 Cd1 As1 115.202(15) 25 25_445
As1 Cd1 As1 115.201(14) 25 25_455
As1 Cd1 As1 115.201(15) 25_445 25_455
As1 Cd1 Cd2 121.325(13) 25 25_445
As1 Cd1 Cd2 51.38(2) 25_445 25_445
As1 Cd1 Cd2 121.324(13) 25_455 25_445
As1 Cd1 Cd2 51.38(2) 25 25
As1 Cd1 Cd2 121.325(13) 25_445 25
As1 Cd1 Cd2 121.324(13) 25_455 25
Cd2 Cd1 Cd2 85.29(2) 25_445 25
As1 Cd1 Cd2 121.324(13) 25 25_455
As1 Cd1 Cd2 121.324(13) 25_445 25_455
As1 Cd1 Cd2 51.38(2) 25_455 25_455
Cd2 Cd1 Cd2 85.29(2) 25_445 25_455
Cd2 Cd1 Cd2 85.29(2) 25 25_455
As1 Cd1 K1 60.356(14) 25 13_554
As1 Cd1 K1 120.01(3) 25_445 13_554
As1 Cd1 K1 60.357(14) 25_455 13_554
Cd2 Cd1 K1 171.391(16) 25_445 13_554
Cd2 Cd1 K1 100.990(17) 25 13_554
Cd2 Cd1 K1 100.991(17) 25_455 13_554
As1 Cd1 K1 120.01(3) 25 13_444
As1 Cd1 K1 60.356(14) 25_445 13_444
As1 Cd1 K1 60.357(14) 25_455 13_444
Cd2 Cd1 K1 100.990(16) 25_445 13_444
Cd2 Cd1 K1 171.391(16) 25 13_444
Cd2 Cd1 K1 100.991(17) 25_455 13_444
K1 Cd1 K1 72.178(19) 13_554 13_444
As1 Cd1 K1 60.357(14) 25 13_544
As1 Cd1 K1 60.357(14) 25_445 13_544
As1 Cd1 K1 120.01(3) 25_455 13_544
Cd2 Cd1 K1 100.991(17) 25_445 13_544
Cd2 Cd1 K1 100.991(17) 25 13_544
Cd2 Cd1 K1 171.391(16) 25_455 13_544
K1 Cd1 K1 72.178(19) 13_554 13_544
K1 Cd1 K1 72.178(19) 13_444 13_544
As1 Cd2 As2 113.946(13) . 7
As1 Cd2 As2 113.946(12) . 7_445
As2 Cd2 As2 104.650(14) 7 7_445
As1 Cd2 As2 113.946(13) . 7_455
As2 Cd2 As2 104.649(14) 7 7_455
As2 Cd2 As2 104.649(14) 7_445 7_455
As1 Cd2 Cd1 51.466(15) . 25_445
As2 Cd2 Cd1 127.612(7) 7 25_445
As2 Cd2 Cd1 62.480(19) 7_445 25_445
As2 Cd2 Cd1 127.611(6) 7_455 25_445
As1 Cd2 Cd1 51.466(15) . 25
As2 Cd2 Cd1 62.480(19) 7 25
As2 Cd2 Cd1 127.612(7) 7_445 25
As2 Cd2 Cd1 127.611(7) 7_455 25
Cd1 Cd2 Cd1 85.29(2) 25_445 25
As1 Cd2 Cd1 51.466(15) . 25_455
As2 Cd2 Cd1 127.611(7) 7 25_455
As2 Cd2 Cd1 127.611(7) 7_445 25_455
As2 Cd2 Cd1 62.479(19) 7_455 25_455
Cd1 Cd2 Cd1 85.29(2) 25_445 25_455
Cd1 Cd2 Cd1 85.29(2) 25 25_455
As1 Cd2 Cd2 131.609(17) . 31
As2 Cd2 Cd2 52.324(7) 7 31
As2 Cd2 Cd2 114.44(3) 7_445 31
As2 Cd2 Cd2 52.325(7) 7_455 31
Cd1 Cd2 Cd2 176.92(2) 25_445 31
Cd1 Cd2 Cd2 96.964(17) 25 31
Cd1 Cd2 Cd2 96.964(17) 25_455 31
As1 Cd2 Cd2 131.609(17) . 31_445
As2 Cd2 Cd2 114.44(3) 7 31_445
As2 Cd2 Cd2 52.324(7) 7_445 31_445
As2 Cd2 Cd2 52.325(7) 7_455 31_445
Cd1 Cd2 Cd2 96.964(17) 25_445 31_445
Cd1 Cd2 Cd2 176.92(2) 25 31_445
Cd1 Cd2 Cd2 96.964(16) 25_455 31_445
Cd2 Cd2 Cd2 80.71(3) 31 31_445
As1 Cd2 Cd2 131.609(17) . 31_545
As2 Cd2 Cd2 52.325(7) 7 31_545
As2 Cd2 Cd2 52.325(7) 7_445 31_545
As2 Cd2 Cd2 114.45(3) 7_455 31_545
Cd1 Cd2 Cd2 96.964(17) 25_445 31_545
Cd1 Cd2 Cd2 96.964(16) 25 31_545
Cd1 Cd2 Cd2 176.92(2) 25_455 31_545
Cd2 Cd2 Cd2 80.71(3) 31 31_545
Cd2 Cd2 Cd2 80.71(3) 31_445 31_545
Cd2 As1 Cd1 77.15(2) . 25
Cd2 As1 Cd1 77.15(2) . 25_445
Cd1 As1 Cd1 115.199(15) 25 25_445
Cd2 As1 Cd1 77.15(2) . 25_455
Cd1 As1 Cd1 115.198(15) 25 25_455
Cd1 As1 Cd1 115.198(15) 25_445 25_455
Cd2 As1 K1 130.355(13) . 13_444
Cd1 As1 K1 152.50(3) 25 13_444
Cd1 As1 K1 76.854(14) 25_445 13_444
Cd1 As1 K1 76.855(14) 25_455 13_444
Cd2 As1 K1 130.355(13) . 13_554
Cd1 As1 K1 76.854(14) 25 13_554
Cd1 As1 K1 152.50(3) 25_445 13_554
Cd1 As1 K1 76.855(14) 25_455 13_554
K1 As1 K1 82.59(2) 13_444 13_554
Cd2 As1 K1 130.354(13) . 13_544
Cd1 As1 K1 76.855(14) 25 13_544
Cd1 As1 K1 76.855(14) 25_445 13_544
Cd1 As1 K1 152.50(3) 25_455 13_544
K1 As1 K1 82.59(2) 13_444 13_544
K1 As1 K1 82.59(2) 13_554 13_544
Cd2 As2 Cd2 180.00(2) 25 13_444
Cd2 As2 Cd2 104.647(14) 25 25_445
Cd2 As2 Cd2 75.353(14) 13_444 25_445
Cd2 As2 Cd2 75.353(14) 25 13_554
Cd2 As2 Cd2 104.647(14) 13_444 13_554
Cd2 As2 Cd2 180.00(2) 25_445 13_554
Cd2 As2 Cd2 75.353(14) 25 13_544
Cd2 As2 Cd2 104.647(14) 13_444 13_544
Cd2 As2 Cd2 75.353(14) 25_445 13_544
Cd2 As2 Cd2 104.647(14) 13_554 13_544
Cd2 As2 Cd2 104.647(14) 25 25_455
Cd2 As2 Cd2 75.353(14) 13_444 25_455
Cd2 As2 Cd2 104.647(14) 25_445 25_455
Cd2 As2 Cd2 75.353(14) 13_554 25_455
Cd2 As2 Cd2 180.00(2) 13_544 25_455
As1 K1 As1 180.0 31_445 7
As1 K1 As1 82.59(2) 31_445 31
As1 K1 As1 97.41(2) 7 31
As1 K1 As1 97.41(2) 31_445 7_445
As1 K1 As1 82.59(2) 7 7_445
As1 K1 As1 180.0 31 7_445
As1 K1 As1 82.59(2) 31_445 31_545
As1 K1 As1 97.41(2) 7 31_545
As1 K1 As1 82.59(2) 31 31_545
As1 K1 As1 97.41(2) 7_445 31_545
As1 K1 As1 97.41(2) 31_445 7_455
As1 K1 As1 82.59(2) 7 7_455
As1 K1 As1 97.41(2) 31 7_455
As1 K1 As1 82.59(2) 7_445 7_455
As1 K1 As1 180.000(18) 31_545 7_455
As1 K1 Cd1 42.790(8) 31_445 7_445
As1 K1 Cd1 137.210(8) 7 7_445
As1 K1 Cd1 92.50(2) 31 7_445
As1 K1 Cd1 87.50(2) 7_445 7_445
As1 K1 Cd1 42.791(8) 31_545 7_445
As1 K1 Cd1 137.209(8) 7_455 7_445
As1 K1 Cd1 137.210(8) 31_445 31
As1 K1 Cd1 42.790(8) 7 31
As1 K1 Cd1 87.50(2) 31 31
As1 K1 Cd1 92.50(2) 7_445 31
As1 K1 Cd1 137.209(8) 31_545 31
As1 K1 Cd1 42.791(8) 7_455 31
Cd1 K1 Cd1 180.0 7_445 31
As1 K1 Cd1 92.50(2) 31_445 7
As1 K1 Cd1 87.50(2) 7 7
As1 K1 Cd1 42.790(9) 31 7
As1 K1 Cd1 137.210(8) 7_445 7
As1 K1 Cd1 42.791(9) 31_545 7
As1 K1 Cd1 137.209(8) 7_455 7
Cd1 K1 Cd1 72.177(19) 7_445 7
Cd1 K1 Cd1 107.823(19) 31 7
As1 K1 Cd1 87.50(2) 31_445 31_445
As1 K1 Cd1 92.50(2) 7 31_445
As1 K1 Cd1 137.210(8) 31 31_445
As1 K1 Cd1 42.790(8) 7_445 31_445
As1 K1 Cd1 137.209(8) 31_545 31_445
As1 K1 Cd1 42.791(8) 7_455 31_445
Cd1 K1 Cd1 107.823(19) 7_445 31_445
Cd1 K1 Cd1 72.177(18) 31 31_445
Cd1 K1 Cd1 180.0 7 31_445
As1 K1 Cd1 42.791(9) 31_445 7_455
As1 K1 Cd1 137.209(9) 7 7_455
As1 K1 Cd1 42.791(8) 31 7_455
As1 K1 Cd1 137.209(8) 7_445 7_455
As1 K1 Cd1 92.50(2) 31_545 7_455
As1 K1 Cd1 87.50(2) 7_455 7_455
Cd1 K1 Cd1 72.177(19) 7_445 7_455
Cd1 K1 Cd1 107.823(19) 31 7_455
Cd1 K1 Cd1 72.177(19) 7 7_455
Cd1 K1 Cd1 107.823(19) 31_445 7_455
As1 K1 Cd1 137.209(9) 31_445 31_545
As1 K1 Cd1 42.791(9) 7 31_545
As1 K1 Cd1 137.209(8) 31 31_545
As1 K1 Cd1 42.791(8) 7_445 31_545
As1 K1 Cd1 87.50(2) 31_545 31_545
As1 K1 Cd1 92.50(2) 7_455 31_545
Cd1 K1 Cd1 107.823(19) 7_445 31_545
Cd1 K1 Cd1 72.177(19) 31 31_545
Cd1 K1 Cd1 107.823(19) 7 31_545
Cd1 K1 Cd1 72.177(19) 31_445 31_545
Cd1 K1 Cd1 180.000(12) 7_455 31_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 As1 2.6479(5) 25
Cd1 As1 2.6479(5) 25_445
Cd1 As1 2.6479(5) 25_455
Cd1 Cd2 3.3002(7) 25_445
Cd1 Cd2 3.3002(8) 25
Cd1 Cd2 3.3002(8) 25_455
Cd1 K1 3.7955(8) 13_554
Cd1 K1 3.7955(8) 13_444
Cd1 K1 3.7955(8) 13_544
Cd2 As1 2.6451(12) .
Cd2 As2 2.8247(5) 7
Cd2 As2 2.8247(5) 7_445
Cd2 As2 2.8247(5) 7_455
Cd2 Cd1 3.3002(7) 25_445
Cd2 Cd1 3.3002(8) 25
Cd2 Cd1 3.3002(8) 25_455
Cd2 Cd2 3.4527(9) 31
Cd2 Cd2 3.4527(9) 31_445
Cd2 Cd2 3.4527(9) 31_545
As1 Cd1 2.6479(5) 25
As1 Cd1 2.6479(5) 25_445
As1 Cd1 2.6479(5) 25_455
As1 K1 3.3876(7) 13_444
As1 K1 3.3876(7) 13_554
As1 K1 3.3877(7) 13_544
As2 Cd2 2.8247(5) 25
As2 Cd2 2.8247(5) 13_444
As2 Cd2 2.8247(5) 25_445
As2 Cd2 2.8247(5) 13_554
As2 Cd2 2.8248(5) 13_544
As2 Cd2 2.8248(5) 25_455
K1 As1 3.3877(7) 31_445
K1 As1 3.3877(7) 7
K1 As1 3.3877(7) 31
K1 As1 3.3877(7) 7_445
K1 As1 3.3877(7) 31_545
K1 As1 3.3877(7) 7_455
K1 Cd1 3.7955(8) 7_445
K1 Cd1 3.7955(8) 31
K1 Cd1 3.7955(8) 7
K1 Cd1 3.7955(8) 31_445
K1 Cd1 3.7956(8) 7_455
K1 Cd1 3.7956(8) 31_545
