#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/89/2018984.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018984
loop_
_publ_author_name
'He, Hua'
'Stoyko, Stanislav S.'
'Mar, Arthur'
'Bobev, Svilen'
_publ_section_title
;
 Ternary K₂Zn₅As₄-type pnictides Rb₂Cd₅As₄ and
 Rb₂Zn₅Sb₄, and the solid solution Rb₂Cd₅(As,Sb)₄
;
_journal_coeditor_code           OV3027
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              455
_journal_page_last               459
_journal_paper_doi               10.1107/S010827011300766X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Rb2 Cd5 As4'
_chemical_formula_structural     'Rb2 Cd5 As4'
_chemical_formula_sum            'As4 Cd5 Rb2'
_chemical_formula_weight         1032.62
_chemical_name_common            'Dirubidium pentacadmium tetraarsenide'
_chemical_name_systematic
;
Dirubidium pentacadmium tetraarsenide
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.432(4)
_cell_length_b                   7.587(3)
_cell_length_c                   12.507(4)
_cell_measurement_reflns_used    1019
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      3.15
_cell_volume                     1179.7(7)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008b)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7479
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         3.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.136
_exptl_absorpt_correction_T_max  0.5397
_exptl_absorpt_correction_T_min  0.3990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.032
_refine_diff_density_min         -1.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0214
_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)+(0.0180P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                615
_reflns_number_total             754
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ov3027.cif
_cod_data_source_block           I
_cod_database_code               2018984
_cod_database_fobs_code          2018984
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Rb Rb1 0.20949(6) 0.0000 0.0000 0.02520(19) Uani d S 1 2
Cd Cd1 0.14652(4) 0.38073(7) 0.2500 0.01936(14) Uani d S 1 2
Cd Cd2 0.0000 0.65040(7) 0.10604(4) 0.01920(14) Uani d S 1 2
Cd Cd3 0.0000 0.00729(10) 0.2500 0.02174(19) Uani d S 1 4
As As1 0.34328(5) 0.25315(10) 0.2500 0.01573(17) Uani d S 1 2
As As2 0.0000 0.27439(10) 0.09904(6) 0.01520(17) Uani d S 1 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
As1 Cd1 As2 . . 120.59(3)
As1 Cd1 As2 . 10_556 120.59(3)
As2 Cd1 As2 . 10_556 86.92(4)
As1 Cd1 As1 . 7 109.02(3)
As2 Cd1 As1 . 7 108.87(2)
As2 Cd1 As1 10_556 7 108.87(2)
As1 Cd1 Cd2 . . 138.275(19)
As2 Cd1 Cd2 . . 55.73(3)
As2 Cd1 Cd2 10_556 . 101.10(3)
As1 Cd1 Cd2 7 . 53.23(2)
As1 Cd1 Cd2 . 10_556 138.275(19)
As2 Cd1 Cd2 . 10_556 101.10(3)
As2 Cd1 Cd2 10_556 10_556 55.73(3)
As1 Cd1 Cd2 7 10_556 53.23(2)
Cd2 Cd1 Cd2 . 10_556 66.63(3)
As1 Cd1 Cd3 . . 101.15(3)
As2 Cd1 Cd3 . . 52.69(2)
As2 Cd1 Cd3 10_556 . 52.69(2)
As1 Cd1 Cd3 7 . 149.83(3)
Cd2 Cd1 Cd3 . . 102.97(3)
Cd2 Cd1 Cd3 10_556 . 102.97(3)
As2 Cd2 As1 9_565 7 125.06(2)
As2 Cd2 As1 9_565 5_455 125.06(2)
As1 Cd2 As1 7 5_455 89.60(4)
As2 Cd2 As2 9_565 . 100.78(3)
As1 Cd2 As2 7 . 107.56(2)
As1 Cd2 As2 5_455 . 107.56(2)
As2 Cd2 Cd3 9_565 1_565 111.08(3)
As1 Cd2 Cd3 7 1_565 53.46(2)
As1 Cd2 Cd3 5_455 1_565 53.46(2)
As2 Cd2 Cd3 . 1_565 148.14(3)
As2 Cd2 Cd1 9_565 . 132.20(2)
As1 Cd2 Cd1 7 . 55.02(3)
As1 Cd2 Cd1 5_455 . 102.11(3)
As2 Cd2 Cd1 . . 52.63(2)
Cd3 Cd2 Cd1 1_565 . 102.45(3)
As2 Cd2 Cd1 9_565 3 132.20(2)
As1 Cd2 Cd1 7 3 102.11(3)
As1 Cd2 Cd1 5_455 3 55.02(3)
As2 Cd2 Cd1 . 3 52.63(2)
Cd3 Cd2 Cd1 1_565 3 102.45(3)
Cd1 Cd2 Cd1 . 3 67.51(3)
As1 Cd3 As1 5_445 7_545 90.60(5)
As1 Cd3 As2 5_445 10_556 120.975(18)
As1 Cd3 As2 7_545 10_556 120.975(18)
As1 Cd3 As2 5_445 . 120.975(19)
As1 Cd3 As2 7_545 . 120.975(19)
As2 Cd3 As2 10_556 . 85.95(5)
As1 Cd3 Cd2 5_445 1_545 54.14(2)
As1 Cd3 Cd2 7_545 1_545 54.14(2)
As2 Cd3 Cd2 10_556 1_545 170.65(3)
As2 Cd3 Cd2 . 1_545 103.40(3)
As1 Cd3 Cd2 5_445 10_546 54.14(2)
As1 Cd3 Cd2 7_545 10_546 54.14(2)
As2 Cd3 Cd2 10_556 10_546 103.40(3)
As2 Cd3 Cd2 . 10_546 170.65(3)
Cd2 Cd3 Cd2 1_545 10_546 67.24(4)
As1 Cd3 Cd1 5_445 3 101.96(3)
As1 Cd3 Cd1 7_545 3 167.44(3)
As2 Cd3 Cd1 10_556 3 52.02(2)
As2 Cd3 Cd1 . 3 52.02(2)
Cd2 Cd3 Cd1 1_545 3 134.462(17)
Cd2 Cd3 Cd1 10_546 3 134.462(17)
As1 Cd3 Cd1 5_445 . 167.44(3)
As1 Cd3 Cd1 7_545 . 101.97(3)
As2 Cd3 Cd1 10_556 . 52.02(2)
As2 Cd3 Cd1 . . 52.02(2)
Cd2 Cd3 Cd1 1_545 . 134.463(16)
Cd2 Cd3 Cd1 10_546 . 134.463(16)
Cd1 Cd3 Cd1 3 . 65.47(3)
Cd1 As1 Cd3 . 5 113.71(4)
Cd1 As1 Cd2 . 14_546 139.369(18)
Cd3 As1 Cd2 5 14_546 72.39(3)
Cd1 As1 Cd2 . 5_545 139.369(18)
Cd3 As1 Cd2 5 5_545 72.39(3)
Cd2 As1 Cd2 14_546 5_545 81.26(4)
Cd1 As1 Cd1 . 7_545 114.16(3)
Cd3 As1 Cd1 5 7_545 132.13(3)
Cd2 As1 Cd1 14_546 7_545 71.75(2)
Cd2 As1 Cd1 5_545 7_545 71.75(2)
Cd2 As2 Cd1 9_565 3 127.42(3)
Cd2 As2 Cd1 9_565 . 127.42(3)
Cd1 As2 Cd1 3 . 83.16(4)
Cd2 As2 Cd3 9_565 . 145.52(3)
Cd1 As2 Cd3 3 . 75.29(3)
Cd1 As2 Cd3 . . 75.30(3)
Cd2 As2 Cd2 9_565 . 79.22(3)
Cd1 As2 Cd2 3 . 71.65(2)
Cd1 As2 Cd2 . . 71.64(2)
Cd3 As2 Cd2 . . 135.27(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 As1 . 2.6306(12)
Cd1 As2 . 2.7447(9)
Cd1 As2 10_556 2.7447(9)
Cd1 As1 7 2.8284(14)
Cd1 Cd2 . 3.2781(9)
Cd1 Cd2 10_556 3.2781(9)
Cd1 Cd3 . 3.3683(12)
Cd2 As2 9_565 2.6278(12)
Cd2 As1 7 2.7651(9)
Cd2 As1 5_455 2.7650(9)
Cd2 As2 . 2.8541(13)
Cd2 Cd3 1_565 3.2517(12)
Cd2 Cd1 3 3.2781(9)
Cd3 As1 5_445 2.7411(11)
Cd3 As1 7_545 2.7411(11)
Cd3 As2 10_556 2.7697(11)
Cd3 As2 . 2.7697(11)
Cd3 Cd2 1_545 3.2517(12)
Cd3 Cd2 10_546 3.2517(12)
Cd3 Cd1 3 3.3683(12)
As1 Cd3 5 2.7411(11)
As1 Cd2 14_546 2.7651(9)
As1 Cd2 5_545 2.7651(9)
As1 Cd1 7_545 2.8284(14)
As2 Cd2 9_565 2.6278(12)
As2 Cd1 3 2.7447(9)
