#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/89/2018985.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_2018985
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 Zn5 Sb4'
_chemical_formula_structural     'Rb2 Zn5 Sb4'
_chemical_formula_sum            'Rb2 Sb4 Zn5'
_chemical_formula_weight         984.79
_chemical_name_common            'Dirubidium pentazinc tetraantimonide'
_chemical_name_systematic
;
Dirubidium pentazinc tetraantimonide
;
_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                   12.3975(11)
_cell_length_b                   7.5516(7)
_cell_length_c                   12.4514(11)
_cell_measurement_reflns_used    1010
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      3.16
_cell_volume                     1165.71(18)
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7627
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.444
_exptl_absorpt_correction_T_max  0.4065
_exptl_absorpt_correction_T_min  0.3714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.664
_refine_diff_density_min         -1.005
_refine_ls_extinction_coef       0.00202(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008b)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0182
_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)+(0.0170P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0387
_reflns_number_gt                729
_reflns_number_total             797
_reflns_threshold_expression     I>2σ(I)
_iucr_refine_instructions_details
;
TITL II in Cmcm
CELL 0.71073  12.3975   7.5516  12.4514  90.000  90.000  90.000
ZERR    4.00   0.0011   0.0007   0.0011   0.000   0.000   0.000
LATT  7
SYMM -X, -Y, 0.5+Z
SYMM -X, Y, 0.5-Z
SYMM X, -Y, -Z
SFAC SB RB ZN
UNIT 16 8 20
TEMP -73
SIZE  0.045        0.040        0.040
L.S. 4
ACTA
BOND
FMAP -2
PLAN 20
WGHT    0.017000
EXTI    0.002017
FVAR       0.15379
RB    2    0.224038    0.000000    0.000000    10.50000    0.01669    0.01720 =
         0.01568    0.00194    0.00000    0.00000
ZN1   3    0.139851    0.391711    0.250000    10.50000    0.01097    0.01879 =
         0.01532    0.00000    0.00000   -0.00066
ZN2   3    0.000000    0.656879    0.110490    10.50000    0.01545    0.02656 =
         0.01115   -0.00108    0.00000    0.00000
ZN3   3    0.000000    0.006526    0.250000    10.25000    0.01600    0.01349 =
         0.02422    0.00000    0.00000    0.00000
SB1   1    0.340021    0.259963    0.250000    10.50000    0.00910    0.01206 =
         0.01176    0.00000    0.00000    0.00060
SB2   1    0.000000    0.273754    0.097618    10.50000    0.01162    0.01295 =
         0.00878   -0.00029    0.00000    0.00000
HKLF 4
END
;
_cod_data_source_file            ov3027.cif
_cod_data_source_block           II
_cod_database_code               2018985
_cod_database_fobs_code          2018985
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 0.22404(5) 0.0000 0.0000 0.01652(14) Uani d S 1 2
Zn Zn1 0.13985(5) 0.39171(9) 0.2500 0.01503(16) Uani d S 1 2
Zn Zn2 0.0000 0.65688(9) 0.11049(5) 0.01772(17) Uani d S 1 2
Zn Zn3 0.0000 0.00653(12) 0.2500 0.0179(2) Uani d S 1 4
Sb Sb1 0.34002(3) 0.25996(4) 0.2500 0.01097(11) Uani d S 1 2
Sb Sb2 0.0000 0.27375(5) 0.09762(3) 0.01112(11) Uani d S 1 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rb1 0.0167(3) 0.0172(3) 0.0157(3) 0.000 0.000 0.00194(19)
Zn1 0.0110(3) 0.0188(3) 0.0153(3) -0.0007(3) 0.000 0.000
Zn2 0.0155(3) 0.0266(4) 0.0111(3) 0.000 0.000 -0.0011(3)
Zn3 0.0160(5) 0.0135(5) 0.0242(5) 0.000 0.000 0.000
Sb1 0.00910(19) 0.01206(19) 0.01176(19) 0.00060(13) 0.000 0.000
Sb2 0.01162(19) 0.01295(19) 0.00878(18) 0.000 0.000 -0.00029(13)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sb Sb -0.5866 1.5461 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Sb1 Zn1 Sb2 . 10_556 118.018(19)
Sb1 Zn1 Sb2 . . 118.018(19)
Sb2 Zn1 Sb2 10_556 . 88.46(2)
Sb1 Zn1 Sb1 . 7 106.72(2)
Sb2 Zn1 Sb1 10_556 7 112.526(19)
Sb2 Zn1 Sb1 . 7 112.527(19)
Sb2 Zn2 Sb1 9_565 7 124.281(18)
Sb2 Zn2 Sb1 9_565 5_455 124.281(18)
Sb1 Zn2 Sb1 7 5_455 92.35(2)
Sb2 Zn2 Sb2 9_565 . 98.26(2)
Sb1 Zn2 Sb2 7 . 108.52(2)
Sb1 Zn2 Sb2 5_455 . 108.52(2)
Sb1 Zn3 Sb1 5_445 7_545 93.62(3)
Sb1 Zn3 Sb2 5_445 . 119.910(7)
Sb1 Zn3 Sb2 7_545 . 119.910(7)
Sb1 Zn3 Sb2 5_445 10_556 119.911(7)
Sb1 Zn3 Sb2 7_545 10_556 119.911(7)
Sb2 Zn3 Sb2 . 10_556 86.47(3)
Zn1 Sb1 Zn3 . 5 114.96(2)
Zn1 Sb1 Zn2 . 14_546 140.808(12)
Zn3 Sb1 Zn2 5 14_546 70.599(19)
Zn1 Sb1 Zn2 . 5_545 140.808(12)
Zn3 Sb1 Zn2 5 5_545 70.599(19)
Zn2 Sb1 Zn2 14_546 5_545 78.38(2)
Zn1 Sb1 Zn1 . 7_545 116.97(2)
Zn3 Sb1 Zn1 5 7_545 128.06(2)
Zn2 Sb1 Zn1 14_546 7_545 69.726(19)
Zn2 Sb1 Zn1 5_545 7_545 69.726(19)
Zn2 Sb2 Zn1 9_565 . 128.228(17)
Zn2 Sb2 Zn1 9_565 3 128.228(17)
Zn1 Sb2 Zn1 . 3 79.19(2)
Zn2 Sb2 Zn3 9_565 . 144.66(2)
Zn1 Sb2 Zn3 . . 76.159(18)
Zn1 Sb2 Zn3 3 . 76.159(18)
Zn2 Sb2 Zn2 9_565 . 81.74(2)
Zn1 Sb2 Zn2 . . 68.559(18)
Zn1 Sb2 Zn2 3 . 68.560(18)
Zn3 Sb2 Zn2 . . 133.59(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 Sb1 . 2.6736(7)
Zn1 Sb2 10_556 2.7202(5)
Zn1 Sb2 . 2.7202(5)
Zn1 Sb1 7 2.7921(8)
Zn2 Sb2 9_565 2.6436(8)
Zn2 Sb1 7 2.7490(5)
Zn2 Sb1 5_455 2.7490(5)
Zn2 Sb2 . 2.8976(8)
Zn3 Sb1 5_445 2.7204(7)
Zn3 Sb1 7_545 2.7204(7)
Zn3 Sb2 . 2.7699(8)
Zn3 Sb2 10_556 2.7699(8)
Sb1 Zn3 5 2.7204(7)
Sb1 Zn2 14_546 2.7490(5)
Sb1 Zn2 5_545 2.7490(5)
Sb1 Zn1 7_545 2.7921(8)
Sb2 Zn2 9_565 2.6436(8)
Sb2 Zn1 3 2.7202(5)
