#------------------------------------------------------------------------------
#$Date: 2019-11-04 17:50:13 +0200 (Mon, 04 Nov 2019) $
#$Revision: 223184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/29/4002912.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_4002912
loop_
_publ_author_name
'Zhao, Jing'
'Hao, Shiqiang'
'Islam, Saiful M.'
'Chen, Haijie'
'Tan, Gangjian'
'Ma, Shulan'
'Wolverton, Christopher'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Six Quaternary Chalcogenides of the Pavonite Homologous Series with
 Ultralow Lattice Thermal Conductivity
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3430
_journal_paper_doi               10.1021/acs.chemmater.9b00585
_journal_volume                  31
_journal_year                    2019
_chemical_formula_moiety         '0.5(Ag4.71 Cd1.92 Sb13.05 Se24)'
_chemical_formula_sum            'Ag2.36 Cd0.96 Sb6.53 Se12'
_chemical_formula_weight         2103.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.36
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.547
_cell_length_b                   4.087
_cell_length_c                   20.706
_cell_measurement_reflns_used    2799
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      3.02
_cell_volume                     1119.849
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5376
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    30.129
_exptl_crystal_density_diffrn    6.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1795
_refine_diff_density_max         2.402
_refine_diff_density_min         -3.134
_refine_diff_density_rms         0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0477
_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)+(0.0628P)²+23.1731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                1343
_reflns_number_total             1712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b00585_si_007.cif
_cod_data_source_block           jz1260c-collect-jana
_cod_depositor_comments
'Adding full bibliography for 4002910--4002915.cif.'
_cod_original_cell_volume        1119.8
_cod_database_code               4002912
_olex2_refinement_description
;
1. Shared sites
{Sb3, Cd3}
{Sb4, Ag4}
{Sb5, Ag5}
{Cd6, Ag6}
2. Uiso/Uaniso restraints and constraints
Uanis(Sb3) = Uanis(Cd3)
Uanis(Sb4) = Uanis(Ag4)
Uanis(Sb5) = Uanis(Ag5)
Uanis(Cd6) = Uanis(Ag6)
3. Others
 Sof(Ag4)=0.25*(1-FVAR(2))
 Sof(Sb4)=0.25*FVAR(2)
 Sof(Ag5)=0.5*(1-FVAR(3))
 Sof(Sb5)=0.5*FVAR(3)
 Fixed Sof: Sb3(0.32) Cd3(0.18) Ag6(0.15) Cd6(0.06)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z'
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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sb1 Sb 0.24874(5) 0.0000 0.08876(3) 0.03986(16) Uani 1 d 2 S T P
Sb2 Sb -0.10916(4) -1.0000 0.31788(2) 0.02712(12) Uani 1 d 2 S T P
Sb3 Sb 0.20024(4) 0.0000 0.41051(3) 0.03295(14) Uani 0.64 d 2 S T P
Cd3 Cd 0.20024(4) 0.0000 0.41051(3) 0.03295(14) Uani 0.36 d 2 S T P
Sb4 Sb 0.5000 0.0000 0.5000 0.0327(2) Uani 0.25(3) d 4 S T P
Ag4 Ag 0.5000 0.0000 0.5000 0.0327(2) Uani 0.75(3) d 4 S T P
Sb5 Sb 0.07605(5) -0.5000 0.23177(3) 0.03660(17) Uani 0.498(19) d 2 S T P
Ag5 Ag 0.07605(5) -0.5000 0.23177(3) 0.03660(17) Uani 0.502(19) d 2 S T P
Ag6 Ag 0.0000 -0.5000 0.0000 0.0496(4) Uani 0.60 d 4 S T P
Cd6 Cd 0.0000 -0.5000 0.0000 0.0496(4) Uani 0.24 d 4 S T P
Se1 Se 0.13572(5) 0.0000 -0.03010(3) 0.01868(15) Uani 1 d 2 S T P
Se2 Se 0.25111(6) 0.0000 0.28114(4) 0.02781(18) Uani 1 d 2 S T P
Se3 Se 0.84787(6) 0.0000 0.46087(4) 0.02666(18) Uani 1 d 2 S T P
Se4 Se 0.54981(6) 0.0000 0.37300(4) 0.02566(18) Uani 1 d 2 S T P
Se5 Se 0.11938(7) -0.5000 0.11374(4) 0.03846(19) Uani 1 d 2 S T P
Se6 Se -0.05841(6) -1.0000 0.20013(3) 0.02549(17) Uani 1 d 2 S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
Se1 Sb1 Se1 82.47(2) . 7
Se1 Sb1 Se1 82.47(2) . 7_545
Se1 Sb1 Se1 86.38(3) 7 7_545
Se1 Sb1 Se5 84.86(3) . .
Se1 Sb1 Se5 84.86(3) . 1_565
Se5 Sb1 Se1 88.800(17) . 7_545
Se5 Sb1 Se1 166.93(3) . 7
Se5 Sb1 Se1 88.800(17) 1_565 7
Se5 Sb1 Se1 166.93(3) 1_565 7_545
Se5 Sb1 Se5 93.26(3) . 1_565
Se2 Sb2 Se2 94.69(3) 3_435 3_445
Se2 Sb2 Se4 89.697(15) 3_435 3_435
Se2 Sb2 Se4 89.697(15) 3_445 3_445
Se2 Sb2 Se4 173.23(3) 3_445 3_435
Se2 Sb2 Se4 173.23(3) 3_435 3_445
Se4 Sb2 Se4 85.49(2) 3_445 3_435
Se6 Sb2 Se2 92.49(2) . 3_445
Se6 Sb2 Se2 92.49(2) . 3_435
Se6 Sb2 Se4 92.47(2) . 3_445
Se6 Sb2 Se4 92.47(2) . 3_435
Se3 Sb3 Se2 179.40(3) 5_656 .
Se3 Sb3 Se2 92.88(2) 3_455 .
Se3 Sb3 Se2 92.88(2) 3_445 .
Se3 Sb3 Se3 86.70(2) 5_656 3_455
Se3 Sb3 Se3 89.87(3) 3_455 3_445
Se3 Sb3 Se3 86.70(2) 5_656 3_445
Se4 Sb3 Se2 92.60(2) 3_445 .
Se4 Sb3 Se2 92.60(2) 3_455 .
Se4 Sb3 Se3 87.83(2) 3_455 5_656
Se4 Sb3 Se3 174.51(3) 3_445 3_455
Se4 Sb3 Se3 87.83(2) 3_445 5_656
Se4 Sb3 Se3 174.51(3) 3_455 3_445
Se4 Sb3 Se3 89.465(15) 3_455 3_455
Se4 Sb3 Se3 89.465(15) 3_445 3_445
Se4 Sb3 Se4 90.68(3) 3_445 3_455
Se3 Sb4 Se3 90.09(2) 3_445 7_646
Se3 Sb4 Se3 180.0 3_445 7_656
Se3 Sb4 Se3 89.91(2) 7_656 7_646
Se3 Sb4 Se3 180.0 3_455 7_646
Se3 Sb4 Se3 90.09(2) 7_656 3_455
Se3 Sb4 Se3 89.91(2) 3_445 3_455
Se4 Sb4 Se3 87.893(19) 5_656 3_455
Se4 Sb4 Se3 87.893(19) . 7_646
Se4 Sb4 Se3 87.893(19) . 7_656
Se4 Sb4 Se3 92.107(19) . 3_455
Se4 Sb4 Se3 92.107(19) 5_656 7_656
Se4 Sb4 Se3 87.893(19) 5_656 3_445
Se4 Sb4 Se3 92.107(19) 5_656 7_646
Se4 Sb4 Se3 92.107(19) . 3_445
Se4 Sb4 Se4 180.0 5_656 .
Se5 Sb5 Se4 174.02(4) . 3_445
Se5 Sb5 Se6 92.71(3) . .
Se5 Sb5 Se6 92.71(3) . 1_565
Se6 Sb5 Se4 91.24(3) . 3_445
Se6 Sb5 Se4 91.24(3) 1_565 3_445
Se6 Sb5 Se6 97.28(3) . 1_565
Se1 Ag6 Se1 180.00(2) 5_545 .
Se1 Ag6 Se1 89.43(2) . 1_545
Se1 Ag6 Se1 180.00(2) 5 1_545
Se1 Ag6 Se1 89.43(2) 5_545 5
Se1 Ag6 Se1 90.57(2) . 5
Se1 Ag6 Se1 90.57(2) 5_545 1_545
Se5 Ag6 Se1 83.855(19) 5_545 5
Se5 Ag6 Se1 96.145(19) 5_545 1_545
Se5 Ag6 Se1 96.145(19) . 5
Se5 Ag6 Se1 96.145(19) . 5_545
Se5 Ag6 Se1 96.145(19) 5_545 .
Se5 Ag6 Se1 83.855(19) 5_545 5_545
Se5 Ag6 Se1 83.855(19) . 1_545
Se5 Ag6 Se1 83.855(19) . .
Se5 Ag6 Se5 180.00(5) . 5_545
Sb1 Se1 Sb1 97.53(2) . 7_545
Sb1 Se1 Sb1 86.38(3) 7 7_545
Sb1 Se1 Sb1 97.53(2) . 7
Sb1 Se1 Ag6 93.92(2) . 1_565
Sb1 Se1 Ag6 93.92(2) . .
Sb1 Se1 Cd6 93.92(2) . 1_565
Ag6 Se1 Sb1 168.50(3) 1_565 7_545
Ag6 Se1 Sb1 90.963(10) 1_565 7
Ag6 Se1 Sb1 168.50(3) . 7
Ag6 Se1 Sb1 90.963(10) . 7_545
Ag6 Se1 Ag6 89.43(2) . 1_565
Ag6 Se1 Cd6 89.43(2) . 1_565
Cd6 Se1 Sb1 168.50(3) 1_565 7_545
Cd6 Se1 Sb1 90.963(10) 1_565 7
Cd6 Se1 Ag6 0.0 1_565 1_565
Sb2 Se2 Sb2 94.69(3) 3_565 3
Sb2 Se2 Sb3 91.70(2) 3_565 .
Sb2 Se2 Sb3 91.70(2) 3 .
Sb3 Se3 Sb3 89.87(3) 3_545 3
Sb3 Se3 Sb3 93.30(2) 5_656 3_545
Sb3 Se3 Sb3 93.30(2) 5_656 3
Sb3 Se3 Cd3 89.87(3) 3_545 3
Sb3 Se3 Cd3 0.00(3) 3 3
Sb3 Se3 Cd3 93.30(2) 5_656 3_545
Sb3 Se3 Cd3 93.30(2) 5_656 3
Sb3 Se3 Sb4 91.705(19) 5_656 3_545
Sb3 Se3 Sb4 91.705(19) 5_656 3
Sb3 Se3 Ag4 91.705(19) 5_656 3
Sb3 Se3 Ag4 91.705(19) 5_656 3_545
Cd3 Se3 Sb3 93.30(2) 5_656 3_545
Cd3 Se3 Sb3 0.000(19) 3_545 3_545
Cd3 Se3 Sb3 93.30(2) 5_656 3
Cd3 Se3 Sb3 89.87(3) 3_545 3
Cd3 Se3 Sb3 0.00(2) 5_656 5_656
Cd3 Se3 Cd3 93.30(2) 5_656 3
Cd3 Se3 Cd3 89.87(3) 3_545 3
Cd3 Se3 Cd3 93.30(2) 5_656 3_545
Cd3 Se3 Sb4 91.705(19) 5_656 3
Cd3 Se3 Sb4 91.705(19) 5_656 3_545
Cd3 Se3 Ag4 91.705(19) 5_656 3_545
Cd3 Se3 Ag4 91.705(19) 5_656 3
Sb4 Se3 Sb3 174.99(3) 3 3_545
Sb4 Se3 Sb3 89.890(8) 3 3
Sb4 Se3 Sb3 89.890(8) 3_545 3_545
Sb4 Se3 Sb3 174.99(3) 3_545 3
Sb4 Se3 Cd3 89.890(8) 3 3
Sb4 Se3 Cd3 89.890(8) 3_545 3_545
Sb4 Se3 Cd3 174.99(3) 3_545 3
Sb4 Se3 Cd3 174.99(3) 3 3_545
Sb4 Se3 Sb4 89.91(2) 3 3_545
Sb4 Se3 Ag4 89.91(2) 3 3_545
Ag4 Se3 Sb3 174.99(3) 3_545 3
Ag4 Se3 Sb3 89.890(8) 3 3
Ag4 Se3 Sb3 174.99(3) 3 3_545
Ag4 Se3 Sb3 89.890(8) 3_545 3_545
Ag4 Se3 Cd3 89.890(8) 3_545 3_545
Ag4 Se3 Cd3 89.890(8) 3 3
Ag4 Se3 Cd3 174.99(3) 3 3_545
Ag4 Se3 Cd3 174.99(3) 3_545 3
Ag4 Se3 Sb4 89.91(2) 3 3_545
Ag4 Se3 Sb4 0.0 3_545 3_545
Ag4 Se3 Sb4 0.0 3 3
Ag4 Se3 Ag4 89.91(2) 3 3_545
Sb2 Se4 Sb2 85.49(2) 3 3_565
Sb2 Se4 Sb5 81.71(2) 3 3
Sb2 Se4 Sb5 81.71(2) 3_565 3
Sb2 Se4 Ag5 81.71(2) 3_565 3
Sb2 Se4 Ag5 81.71(2) 3 3
Sb3 Se4 Sb2 91.613(10) 3 3_565
Sb3 Se4 Sb2 91.613(10) 3_545 3
Sb3 Se4 Sb2 173.55(3) 3_545 3_565
Sb3 Se4 Sb2 173.55(3) 3 3
Sb3 Se4 Sb3 90.68(3) 3 3_545
Sb3 Se4 Cd3 90.68(3) 3 3_545
Sb3 Se4 Sb5 92.18(3) 3 3
Sb3 Se4 Sb5 92.18(3) 3_545 3
Sb3 Se4 Ag5 92.18(3) 3_545 3
Sb3 Se4 Ag5 92.18(3) 3 3
Cd3 Se4 Sb2 173.55(3) 3 3
Cd3 Se4 Sb2 173.55(3) 3_545 3_565
Cd3 Se4 Sb2 91.613(10) 3 3_565
Cd3 Se4 Sb2 91.613(10) 3_545 3
Cd3 Se4 Sb3 0.00(3) 3 3
Cd3 Se4 Sb3 0.00(2) 3_545 3_545
Cd3 Se4 Sb3 90.68(3) 3 3_545
Cd3 Se4 Cd3 90.68(3) 3 3_545
Cd3 Se4 Sb5 92.18(3) 3_545 3
Cd3 Se4 Sb5 92.18(3) 3 3
Cd3 Se4 Ag5 92.18(3) 3_545 3
Cd3 Se4 Ag5 92.18(3) 3 3
Sb4 Se4 Sb2 93.34(2) . 3_565
Sb4 Se4 Sb2 93.34(2) . 3
Sb4 Se4 Sb3 92.57(2) . 3
Sb4 Se4 Sb3 92.57(2) . 3_545
Sb4 Se4 Cd3 92.57(2) . 3
Sb4 Se4 Cd3 92.57(2) . 3_545
Sb4 Se4 Sb5 173.23(3) . 3
Sb4 Se4 Ag5 173.23(3) . 3
Ag5 Se4 Sb5 0.000(3) 3 3
Sb1 Se5 Sb1 93.26(3) . 1_545
Sb5 Se5 Sb1 116.26(3) . .
Sb5 Se5 Sb1 116.26(3) . 1_545
Ag6 Se5 Sb1 97.29(3) . 1_545
Ag6 Se5 Sb1 97.29(3) . .
Ag6 Se5 Sb5 129.24(4) . .
Sb2 Se6 Sb5 94.02(2) . 1_545
Sb2 Se6 Sb5 94.02(2) . .
Sb2 Se6 Ag5 94.02(2) . 1_545
Sb5 Se6 Sb5 97.28(3) . 1_545
Sb5 Se6 Ag5 97.28(3) . 1_545
Ag5 Se6 Sb5 0.0 1_545 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 Se1 2.6053(8) .
Sb1 Se1 2.9857(7) 7
Sb1 Se1 2.9857(7) 7_545
Sb1 Se5 2.8111(8) .
Sb1 Se5 2.8111(8) 1_565
Sb2 Se2 2.7787(6) 3_445
Sb2 Se2 2.7787(6) 3_435
Sb2 Se4 3.0107(7) 3_445
Sb2 Se4 3.0107(7) 3_435
Sb2 Se6 2.6710(9) .
Sb3 Se2 2.9051(11) .
Sb3 Se3 2.8932(7) 3_455
Sb3 Se3 2.8741(10) 5_656
Sb3 Se3 2.8932(7) 3_445
Sb3 Se4 2.8730(7) 3_445
Sb3 Se4 2.8730(7) 3_455
Sb4 Se3 2.8922(5) 3_455
Sb4 Se3 2.8922(5) 3_445
Sb4 Se3 2.8922(5) 7_656
Sb4 Se3 2.8922(5) 7_646
Sb4 Se4 2.8513(8) .
Sb4 Se4 2.8513(8) 5_656
Sb5 Se4 3.0204(10) 3_445
Sb5 Se5 2.6327(11) .
Sb5 Se6 2.7225(7) .
Sb5 Se6 2.7225(7) 1_565
Ag6 Se1 2.9044(5) 5_545
Ag6 Se1 2.9044(5) 1_545
Ag6 Se1 2.9044(5) 5
Ag6 Se1 2.9044(5) .
Ag6 Se5 2.5556(9) 5_545
Ag6 Se5 2.5556(9) .
Se1 Sb1 2.9857(7) 7
Se1 Sb1 2.9857(7) 7_545
Se1 Ag6 2.9044(5) 1_565
Se1 Cd6 2.9044(5) 1_565
Se2 Sb2 2.7787(6) 3
Se2 Sb2 2.7787(6) 3_565
Se3 Sb3 2.8741(10) 5_656
Se3 Sb3 2.8932(7) 3
Se3 Sb3 2.8932(7) 3_545
Se3 Cd3 2.8741(10) 5_656
Se3 Cd3 2.8932(7) 3
Se3 Cd3 2.8932(7) 3_545
Se3 Sb4 2.8922(5) 3_545
Se3 Sb4 2.8922(5) 3
Se3 Ag4 2.8922(5) 3
Se3 Ag4 2.8922(5) 3_545
Se4 Sb2 3.0107(7) 3
Se4 Sb2 3.0107(7) 3_565
Se4 Sb3 2.8731(7) 3
Se4 Sb3 2.8730(7) 3_545
Se4 Cd3 2.8730(7) 3_545
Se4 Cd3 2.8731(7) 3
Se4 Sb5 3.0204(10) 3
Se4 Ag5 3.0204(10) 3
Se5 Sb1 2.8111(8) 1_545
Se6 Sb5 2.7225(7) 1_545
Se6 Ag5 2.7225(7) 1_545
