#------------------------------------------------------------------------------
#$Date: 2019-11-04 17:50:13 +0200 (Mon, 04 Nov 2019) $
#$Revision: 223184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/29/4002915.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_4002915
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(Bi8 Cd2 Pb4 S18)'
_chemical_formula_sum            'Bi4 Cd Pb2 S9'
_chemical_formula_weight         1651.24
_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             2018-01-10
_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                 99.87
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.156
_cell_length_b                   4.011
_cell_length_c                   15.151
_cell_measurement_reflns_used    2033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.91
_cell_measurement_theta_min      3.64
_cell_volume                     787.666
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1867
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    68.303
_exptl_crystal_density_diffrn    6.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1376
_refine_diff_density_max         10.256
_refine_diff_density_min         -3.555
_refine_diff_density_rms         0.681
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0544
_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)+(0.0739P)²+145.6937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                659
_reflns_number_total             777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b00585_si_004.cif
_cod_data_source_block           jz1205h-again-collect-jana
_cod_depositor_comments
'Adding full bibliography for 4002910--4002915.cif.'
_cod_original_cell_volume        787.6
_cod_database_code               4002915
_olex2_refinement_description
;
;
_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
Bi1 Bi 0.74841(10) 0.0000 0.12582(10) 0.0234(4) Uani 1 d 2 S T P
Bi2 Bi 0.34673(9) -1.0000 0.43528(9) 0.0185(4) Uani 1 d 2 S T P
Pb1 Pb 0.54613(10) -0.5000 0.31712(9) 0.0205(4) Uani 1 d 2 S T P
Cd1 Cd 0.5000 -0.5000 0.0000 0.0165(8) Uani 1 d 4 S T P
S1 S 0.6358(6) 0.0000 -0.0361(6) 0.0134(16) Uani 1 d 2 S T P
S2 S 0.6138(7) -0.5000 0.1560(6) 0.0182(17) Uani 1 d 2 S T P
S3 S 0.5000 -0.5000 0.5000 0.016(2) Uani 1 d 4 S T P
S4 S 0.7064(6) -1.0000 0.3854(6) 0.0184(18) Uani 1 d 2 S T P
S5 S 0.4085(6) -1.0000 0.2734(6) 0.0154(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
Bi Bi -4.1077 10.2566 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
S1 Bi1 S1 80.0(2) . 7_655
S1 Bi1 S1 80.0(2) . 7_645
S1 Bi1 S1 84.5(2) 7_655 7_645
S1 Bi1 S2 83.1(2) . .
S1 Bi1 S2 83.1(2) . 1_565
S2 Bi1 S1 88.82(18) . 7_645
S2 Bi1 S1 162.6(2) . 7_655
S2 Bi1 S1 162.6(2) 1_565 7_645
S2 Bi1 S1 88.82(18) 1_565 7_655
S2 Bi1 S2 93.0(3) . 1_565
S3 Bi2 S3 87.75(3) . 1_545
S3 Bi2 S4 87.07(12) . 5_636
S3 Bi2 S4 87.07(12) 1_545 5_636
S4 Bi2 S3 175.75(17) 3_455 1_545
S4 Bi2 S3 175.75(17) 3_445 .
S4 Bi2 S3 89.06(12) 3_455 .
S4 Bi2 S3 89.06(12) 3_445 1_545
S4 Bi2 S4 90.0(2) 3_445 5_636
S4 Bi2 S4 94.0(2) 3_445 3_455
S4 Bi2 S4 90.0(2) 3_455 5_636
S5 Bi2 S3 90.41(12) . 1_545
S5 Bi2 S3 90.41(12) . .
S5 Bi2 S4 92.4(2) . 3_445
S5 Bi2 S4 176.5(2) . 5_636
S5 Bi2 S4 92.4(2) . 3_455
S2 Pb1 S3 173.06(18) . .
S2 Pb1 S4 89.4(2) . .
S2 Pb1 S4 89.4(2) . 1_565
S3 Pb1 S4 85.44(19) . .
S3 Pb1 S4 85.44(19) . 1_565
S4 Pb1 S4 85.1(2) 1_565 .
S5 Pb1 S2 95.0(2) 1_565 .
S5 Pb1 S2 95.0(2) . .
S5 Pb1 S3 89.62(19) 1_565 .
S5 Pb1 S3 89.62(19) . .
S5 Pb1 S4 172.9(2) 1_565 .
S5 Pb1 S4 172.9(2) . 1_565
S5 Pb1 S4 89.45(16) . .
S5 Pb1 S4 89.45(16) 1_565 1_565
S5 Pb1 S5 95.6(2) . 1_565
S1 Cd1 S1 91.4(2) . 1_545
S1 Cd1 S1 88.6(2) 5_645 1_545
S1 Cd1 S1 180.0 5_645 .
S1 Cd1 S1 180.0(2) 5_655 1_545
S1 Cd1 S1 91.4(2) 5_645 5_655
S1 Cd1 S1 88.6(2) . 5_655
S2 Cd1 S1 96.4(2) . 5_655
S2 Cd1 S1 96.4(2) 5_645 1_545
S2 Cd1 S1 96.4(2) 5_645 .
S2 Cd1 S1 83.6(2) 5_645 5_655
S2 Cd1 S1 83.6(2) . .
S2 Cd1 S1 96.4(2) . 5_645
S2 Cd1 S1 83.6(2) . 1_545
S2 Cd1 S1 83.6(2) 5_645 5_645
S2 Cd1 S2 180.0(2) . 5_645
Bi1 S1 Bi1 100.0(2) . 7_655
Bi1 S1 Bi1 84.5(2) 7_655 7_645
Bi1 S1 Bi1 100.0(2) . 7_645
Bi1 S1 Cd1 95.4(2) . .
Bi1 S1 Cd1 95.4(2) . 1_565
Cd1 S1 Bi1 90.02(5) . 7_645
Cd1 S1 Bi1 90.02(5) 1_565 7_655
Cd1 S1 Bi1 164.3(3) 1_565 7_645
Cd1 S1 Bi1 164.3(3) . 7_655
Cd1 S1 Cd1 91.4(2) . 1_565
Bi1 S2 Bi1 93.0(3) . 1_545
Pb1 S2 Bi1 117.6(2) . 1_545
Pb1 S2 Bi1 117.6(2) . .
Cd1 S2 Bi1 97.8(2) . .
Cd1 S2 Bi1 97.8(2) . 1_545
Cd1 S2 Pb1 126.3(3) . .
Bi2 S3 Bi2 92.25(3) . 5_636
Bi2 S3 Bi2 87.75(3) . 1_565
Bi2 S3 Bi2 92.25(3) 5_646 1_565
Bi2 S3 Bi2 180.0 5_646 .
Bi2 S3 Bi2 180.0 5_636 1_565
Bi2 S3 Bi2 87.75(3) 5_646 5_636
Bi2 S3 Pb1 85.69(3) 5_646 5_646
Bi2 S3 Pb1 94.31(3) 5_646 .
Bi2 S3 Pb1 85.69(3) 1_565 .
Bi2 S3 Pb1 94.31(3) . 5_646
Bi2 S3 Pb1 94.31(3) 5_636 .
Bi2 S3 Pb1 85.69(3) 5_636 5_646
Bi2 S3 Pb1 94.31(3) 1_565 5_646
Bi2 S3 Pb1 85.69(3) . .
Pb1 S3 Pb1 180.0 5_646 .
Bi2 S4 Bi2 90.0(2) 3_545 5_636
Bi2 S4 Bi2 94.0(2) 3 3_545
Bi2 S4 Bi2 90.0(2) 3 5_636
Bi2 S4 Pb1 174.6(3) 3 1_545
Bi2 S4 Pb1 93.2(2) 5_636 .
Bi2 S4 Pb1 90.37(3) 3 .
Bi2 S4 Pb1 90.37(3) 3_545 1_545
Bi2 S4 Pb1 93.2(2) 5_636 1_545
Bi2 S4 Pb1 174.6(3) 3_545 .
Pb1 S4 Pb1 85.1(2) 1_545 .
Pb1 S5 Bi2 94.0(2) . .
Pb1 S5 Bi2 94.0(2) 1_545 .
Pb1 S5 Pb1 95.6(2) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 S1 2.639(8) .
Bi1 S1 2.984(6) 7_655
Bi1 S1 2.984(6) 7_645
Bi1 S2 2.765(6) .
Bi1 S2 2.765(6) 1_565
Bi2 S3 2.8932(8) .
Bi2 S3 2.8932(8) 1_545
Bi2 S4 2.742(5) 3_455
Bi2 S4 2.742(5) 3_445
Bi2 S4 2.920(10) 5_636
Bi2 S5 2.713(9) .
Pb1 S2 2.738(9) .
Pb1 S3 2.9364(14) .
Pb1 S4 2.965(6) .
Pb1 S4 2.965(6) 1_565
Pb1 S5 2.707(5) 1_565
Pb1 S5 2.707(5) .
Cd1 S1 2.801(6) 5_655
Cd1 S1 2.801(6) 1_545
Cd1 S1 2.801(6) .
Cd1 S1 2.801(6) 5_645
Cd1 S2 2.572(8) 5_645
Cd1 S2 2.572(8) .
S1 Bi1 2.984(6) 7_655
S1 Bi1 2.984(6) 7_645
S1 Cd1 2.801(6) 1_565
S2 Bi1 2.765(6) 1_545
S3 Bi2 2.8932(8) 5_646
S3 Bi2 2.8932(8) 5_636
S3 Bi2 2.8932(8) 1_565
S3 Pb1 2.9364(14) 5_646
S4 Bi2 2.920(10) 5_636
S4 Bi2 2.742(5) 3
S4 Bi2 2.742(5) 3_545
S4 Pb1 2.965(6) 1_545
S5 Pb1 2.707(5) 1_545
