#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:08:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179363 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/60/4326073.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_4326073
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, Rb'
_chemical_formula_sum            'As3 Cd4 Rb'
_chemical_formula_weight         759.83
_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                   4.4752(10)
_cell_length_b                   4.4752(10)
_cell_length_c                   36.946(12)
_cell_measurement_reflns_used    246
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      1.65
_cell_volume                     640.8(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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0175
_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       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            2915
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    26.910
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    5.907
_exptl_crystal_description       bar
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0251P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0453
_reflns_number_gt                232
_reflns_number_total             246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2009418_si_002_RbCd4As3.cif
_cod_data_source_block           RbCd4As3
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4326073
_cod_database_fobs_code          4326073
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
Rb1 Rb 0.0000 0.0000 0.5000 0.0160(3) Uani 1 12 d S
Cd1 Cd 0.0000 0.0000 0.08647(2) 0.01652(19) Uani 1 6 d S
Cd2 Cd 0.0000 0.0000 0.302419(18) 0.0202(2) Uani 1 6 d S
As1 As 0.0000 0.0000 0.23100(2) 0.0111(2) Uani 1 6 d S
As2 As 0.0000 0.0000 0.0000 0.0136(3) 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
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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 Rb1 As1 180.0 31_445 7
As1 Rb1 As1 79.19(2) 31_445 31
As1 Rb1 As1 100.81(2) 7 31
As1 Rb1 As1 100.81(2) 31_445 7_445
As1 Rb1 As1 79.19(2) 7 7_445
As1 Rb1 As1 180.0 31 7_445
As1 Rb1 As1 79.19(2) 31_445 31_545
As1 Rb1 As1 100.81(2) 7 31_545
As1 Rb1 As1 79.19(2) 31 31_545
As1 Rb1 As1 100.81(2) 7_445 31_545
As1 Rb1 As1 100.81(2) 31_445 7_455
As1 Rb1 As1 79.19(2) 7 7_455
As1 Rb1 As1 100.81(2) 31 7_455
As1 Rb1 As1 79.19(2) 7_445 7_455
As1 Rb1 As1 180.00(2) 31_545 7_455
As1 Rb1 Cd1 138.775(10) 31_445 31
As1 Rb1 Cd1 41.225(10) 7 31
As1 Rb1 Cd1 91.52(2) 31 31
As1 Rb1 Cd1 88.48(2) 7_445 31
As1 Rb1 Cd1 138.774(10) 31_545 31
As1 Rb1 Cd1 41.226(10) 7_455 31
As1 Rb1 Cd1 41.225(10) 31_445 7_445
As1 Rb1 Cd1 138.775(10) 7 7_445
As1 Rb1 Cd1 88.48(2) 31 7_445
As1 Rb1 Cd1 91.52(2) 7_445 7_445
As1 Rb1 Cd1 41.226(10) 31_545 7_445
As1 Rb1 Cd1 138.774(10) 7_455 7_445
Cd1 Rb1 Cd1 180.0 31 7_445
As1 Rb1 Cd1 91.52(2) 31_445 31_445
As1 Rb1 Cd1 88.48(2) 7 31_445
As1 Rb1 Cd1 138.775(10) 31 31_445
As1 Rb1 Cd1 41.225(10) 7_445 31_445
As1 Rb1 Cd1 138.774(10) 31_545 31_445
As1 Rb1 Cd1 41.226(10) 7_455 31_445
Cd1 Rb1 Cd1 69.39(2) 31 31_445
Cd1 Rb1 Cd1 110.61(2) 7_445 31_445
As1 Rb1 Cd1 88.48(2) 31_445 7
As1 Rb1 Cd1 91.52(2) 7 7
As1 Rb1 Cd1 41.225(10) 31 7
As1 Rb1 Cd1 138.775(10) 7_445 7
As1 Rb1 Cd1 41.226(10) 31_545 7
As1 Rb1 Cd1 138.774(10) 7_455 7
Cd1 Rb1 Cd1 110.61(2) 31 7
Cd1 Rb1 Cd1 69.39(2) 7_445 7
Cd1 Rb1 Cd1 180.0 31_445 7
As1 Rb1 Cd1 41.226(9) 31_445 7_455
As1 Rb1 Cd1 138.774(10) 7 7_455
As1 Rb1 Cd1 41.226(10) 31 7_455
As1 Rb1 Cd1 138.774(10) 7_445 7_455
As1 Rb1 Cd1 88.48(2) 31_545 7_455
As1 Rb1 Cd1 91.52(3) 7_455 7_455
Cd1 Rb1 Cd1 110.61(2) 31 7_455
Cd1 Rb1 Cd1 69.39(2) 7_445 7_455
Cd1 Rb1 Cd1 110.61(2) 31_445 7_455
Cd1 Rb1 Cd1 69.39(2) 7 7_455
As1 Rb1 Cd1 138.774(9) 31_445 31_545
As1 Rb1 Cd1 41.226(10) 7 31_545
As1 Rb1 Cd1 138.774(10) 31 31_545
As1 Rb1 Cd1 41.226(10) 7_445 31_545
As1 Rb1 Cd1 91.52(2) 31_545 31_545
As1 Rb1 Cd1 88.48(3) 7_455 31_545
Cd1 Rb1 Cd1 69.39(2) 31 31_545
Cd1 Rb1 Cd1 110.61(2) 7_445 31_545
Cd1 Rb1 Cd1 69.39(2) 31_445 31_545
Cd1 Rb1 Cd1 110.61(2) 7 31_545
Cd1 Rb1 Cd1 180.000(14) 7_455 31_545
As1 Cd1 As1 115.253(19) 25 25_445
As1 Cd1 As1 115.252(19) 25 25_455
As1 Cd1 As1 115.252(19) 25_445 25_455
As1 Cd1 As2 102.78(3) 25 .
As1 Cd1 As2 102.78(3) 25_445 .
As1 Cd1 As2 102.78(3) 25_455 .
As1 Cd1 Cd2 121.292(17) 25 25_445
As1 Cd1 Cd2 51.24(3) 25_445 25_445
As1 Cd1 Cd2 121.291(17) 25_455 25_445
As2 Cd1 Cd2 51.536(18) . 25_445
As1 Cd1 Cd2 51.24(3) 25 25
As1 Cd1 Cd2 121.292(17) 25_445 25
As1 Cd1 Cd2 121.291(17) 25_455 25
As2 Cd1 Cd2 51.536(19) . 25
Cd2 Cd1 Cd2 85.39(3) 25_445 25
As1 Cd1 Cd2 121.292(17) 25 25_455
As1 Cd1 Cd2 121.292(17) 25_445 25_455
As1 Cd1 Cd2 51.24(3) 25_455 25_455
As2 Cd1 Cd2 51.537(18) . 25_455
Cd2 Cd1 Cd2 85.39(3) 25_445 25_455
Cd2 Cd1 Cd2 85.39(3) 25 25_455
As1 Cd1 Rb1 60.843(18) 25 13_554
As1 Cd1 Rb1 118.31(3) 25_445 13_554
As1 Cd1 Rb1 60.844(18) 25_455 13_554
As2 Cd1 Rb1 138.909(13) . 13_554
Cd2 Cd1 Rb1 169.55(2) 25_445 13_554
Cd2 Cd1 Rb1 102.209(18) 25 13_554
Cd2 Cd1 Rb1 102.209(19) 25_455 13_554
As1 Cd1 Rb1 118.31(3) 25 13_444
As1 Cd1 Rb1 60.843(18) 25_445 13_444
As1 Cd1 Rb1 60.844(18) 25_455 13_444
As2 Cd1 Rb1 138.909(13) . 13_444
Cd2 Cd1 Rb1 102.209(19) 25_445 13_444
Cd2 Cd1 Rb1 169.55(2) 25 13_444
Cd2 Cd1 Rb1 102.209(19) 25_455 13_444
Rb1 Cd1 Rb1 69.39(2) 13_554 13_444
As1 Cd1 Rb1 60.843(18) 25 13_544
As1 Cd1 Rb1 60.843(18) 25_445 13_544
As1 Cd1 Rb1 118.31(3) 25_455 13_544
As2 Cd1 Rb1 138.909(13) . 13_544
Cd2 Cd1 Rb1 102.209(18) 25_445 13_544
Cd2 Cd1 Rb1 102.209(19) 25 13_544
Cd2 Cd1 Rb1 169.55(2) 25_455 13_544
Rb1 Cd1 Rb1 69.39(2) 13_554 13_544
Rb1 Cd1 Rb1 69.39(2) 13_444 13_544
As1 Cd2 As2 113.850(15) . 7
As1 Cd2 As2 113.850(15) . 7_445
As2 Cd2 As2 104.760(17) 7 7_445
As1 Cd2 As2 113.849(15) . 7_455
As2 Cd2 As2 104.759(17) 7 7_455
As2 Cd2 As2 104.759(17) 7_445 7_455
As1 Cd2 Cd1 51.537(18) . 25_445
As2 Cd2 Cd1 127.560(7) 7 25_445
As2 Cd2 Cd1 62.31(2) 7_445 25_445
As2 Cd2 Cd1 127.558(7) 7_455 25_445
As1 Cd2 Cd1 51.537(18) . 25
As2 Cd2 Cd1 62.31(2) 7 25
As2 Cd2 Cd1 127.560(8) 7_445 25
As2 Cd2 Cd1 127.558(7) 7_455 25
Cd1 Cd2 Cd1 85.39(3) 25_445 25
As1 Cd2 Cd1 51.537(18) . 25_455
As2 Cd2 Cd1 127.559(7) 7 25_455
As2 Cd2 Cd1 127.559(8) 7_445 25_455
As2 Cd2 Cd1 62.31(2) 7_455 25_455
Cd1 Cd2 Cd1 85.39(3) 25_445 25_455
Cd1 Cd2 Cd1 85.39(3) 25 25_455
As1 Cd2 Cd2 131.48(2) . 31
As2 Cd2 Cd2 52.379(9) 7 31
As2 Cd2 Cd2 114.67(4) 7_445 31
As2 Cd2 Cd2 52.380(9) 7_455 31
Cd1 Cd2 Cd2 176.99(3) 25_445 31
Cd1 Cd2 Cd2 96.814(18) 25 31
Cd1 Cd2 Cd2 96.815(18) 25_455 31
As1 Cd2 Cd2 131.48(2) . 31_445
As2 Cd2 Cd2 114.67(4) 7 31_445
As2 Cd2 Cd2 52.379(8) 7_445 31_445
As2 Cd2 Cd2 52.380(9) 7_455 31_445
Cd1 Cd2 Cd2 96.814(18) 25_445 31_445
Cd1 Cd2 Cd2 176.99(3) 25 31_445
Cd1 Cd2 Cd2 96.815(19) 25_455 31_445
Cd2 Cd2 Cd2 80.91(3) 31 31_445
As1 Cd2 Cd2 131.48(2) . 31_545
As2 Cd2 Cd2 52.380(8) 7 31_545
As2 Cd2 Cd2 52.380(9) 7_445 31_545
As2 Cd2 Cd2 114.67(3) 7_455 31_545
Cd1 Cd2 Cd2 96.815(18) 25_445 31_545
Cd1 Cd2 Cd2 96.815(19) 25 31_545
Cd1 Cd2 Cd2 176.99(3) 25_455 31_545
Cd2 Cd2 Cd2 80.91(3) 31 31_545
Cd2 Cd2 Cd2 80.91(3) 31_445 31_545
Cd2 As1 Cd1 77.22(3) . 25
Cd2 As1 Cd1 77.22(3) . 25_445
Cd1 As1 Cd1 115.254(19) 25 25_445
Cd2 As1 Cd1 77.22(3) . 25_455
Cd1 As1 Cd1 115.253(19) 25 25_455
Cd1 As1 Cd1 115.253(18) 25_445 25_455
Cd2 As1 Rb1 132.614(15) . 13_444
Cd1 As1 Rb1 150.16(3) 25 13_444
Cd1 As1 Rb1 77.930(18) 25_445 13_444
Cd1 As1 Rb1 77.930(18) 25_455 13_444
Cd2 As1 Rb1 132.614(15) . 13_554
Cd1 As1 Rb1 77.930(18) 25 13_554
Cd1 As1 Rb1 150.16(3) 25_445 13_554
Cd1 As1 Rb1 77.930(18) 25_455 13_554
Rb1 As1 Rb1 79.19(2) 13_444 13_554
Cd2 As1 Rb1 132.614(15) . 13_544
Cd1 As1 Rb1 77.930(18) 25 13_544
Cd1 As1 Rb1 77.930(18) 25_445 13_544
Cd1 As1 Rb1 150.16(3) 25_455 13_544
Rb1 As1 Rb1 79.19(2) 13_444 13_544
Rb1 As1 Rb1 79.19(2) 13_554 13_544
Cd2 As2 Cd2 180.00(2) 25 13_444
Cd2 As2 Cd2 104.762(17) 25 25_445
Cd2 As2 Cd2 75.238(17) 13_444 25_445
Cd2 As2 Cd2 75.238(17) 25 13_554
Cd2 As2 Cd2 104.762(17) 13_444 13_554
Cd2 As2 Cd2 180.00(2) 25_445 13_554
Cd2 As2 Cd2 104.761(17) 25 25_455
Cd2 As2 Cd2 75.239(17) 13_444 25_455
Cd2 As2 Cd2 104.761(17) 25_445 25_455
Cd2 As2 Cd2 75.239(17) 13_554 25_455
Cd2 As2 Cd2 75.239(17) 25 13_544
Cd2 As2 Cd2 104.761(17) 13_444 13_544
Cd2 As2 Cd2 75.239(17) 25_445 13_544
Cd2 As2 Cd2 104.761(17) 13_554 13_544
Cd2 As2 Cd2 180.00(2) 25_455 13_544
Cd2 As2 Cd1 66.152(15) 25 .
Cd2 As2 Cd1 113.848(15) 13_444 .
Cd2 As2 Cd1 66.152(15) 25_445 .
Cd2 As2 Cd1 113.848(15) 13_554 .
Cd2 As2 Cd1 66.152(15) 25_455 .
Cd2 As2 Cd1 113.848(15) 13_544 .
Cd2 As2 Cd1 113.848(15) 25 19
Cd2 As2 Cd1 66.152(15) 13_444 19
Cd2 As2 Cd1 113.848(15) 25_445 19
Cd2 As2 Cd1 66.152(15) 13_554 19
Cd2 As2 Cd1 113.848(15) 25_455 19
Cd2 As2 Cd1 66.152(15) 13_544 19
Cd1 As2 Cd1 180.0 . 19
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 As1 3.5108(9) 31_445
Rb1 As1 3.5108(9) 7
Rb1 As1 3.5108(9) 31
Rb1 As1 3.5108(9) 7_445
Rb1 As1 3.5109(9) 31_545
Rb1 As1 3.5109(9) 7_455
Rb1 Cd1 3.9311(10) 31
Rb1 Cd1 3.9311(10) 7_445
Rb1 Cd1 3.9311(10) 31_445
Rb1 Cd1 3.9311(10) 7
Rb1 Cd1 3.9311(10) 7_455
Rb1 Cd1 3.9311(10) 31_545
Cd1 As1 2.6494(6) 25
Cd1 As1 2.6494(6) 25_445
Cd1 As1 2.6494(6) 25_455
Cd1 As2 3.1947(13) .
Cd1 Cd2 3.2998(9) 25_445
Cd1 Cd2 3.2998(9) 25
Cd1 Cd2 3.2998(9) 25_455
Cd1 Rb1 3.9311(10) 13_554
Cd1 Rb1 3.9311(10) 13_444
Cd1 Rb1 3.9312(10) 13_544
Cd2 As1 2.6385(14) .
Cd2 As2 2.8250(6) 7
Cd2 As2 2.8250(6) 7_445
Cd2 As2 2.8250(6) 7_455
Cd2 Cd1 3.2998(9) 25_445
Cd2 Cd1 3.2998(9) 25
Cd2 Cd1 3.2998(9) 25_455
Cd2 Cd2 3.4486(11) 31
Cd2 Cd2 3.4486(11) 31_445
Cd2 Cd2 3.4486(11) 31_545
As1 Cd1 2.6494(6) 25
As1 Cd1 2.6494(6) 25_445
As1 Cd1 2.6494(6) 25_455
As1 Rb1 3.5109(9) 13_444
As1 Rb1 3.5109(9) 13_554
As1 Rb1 3.5109(9) 13_544
As2 Cd2 2.8249(6) 25
As2 Cd2 2.8249(6) 13_444
As2 Cd2 2.8249(6) 25_445
As2 Cd2 2.8249(6) 13_554
As2 Cd2 2.8250(6) 25_455
As2 Cd2 2.8250(6) 13_544
As2 Cd1 3.1947(13) 19
