#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:03:24 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706348.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_7706348
loop_
_publ_author_name
'Zhao, Hua-Jun'
'Liu, Peng-Fei'
'Wu, Li-Ming'
_publ_section_title
;
 Structural diversities in centrosymmetric
 La₈S₄Cl₈La₁₂S₈Cl₄[SbS₃]₈
 and non-centrosymmetric
 Ln₁₂S₈Cl₈[SbS₃]₄
 (Ln = La and Ce): syntheses, crystal and electronic structures, and
 optical properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2075
_journal_page_last               2082
_journal_paper_doi               10.1039/d0dt03953e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'Cl2 La3 S5 Sb'
_chemical_formula_weight         769.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-04 deposited with the CCDC.	2021-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.056(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.259(3)
_cell_length_b                   7.0964(11)
_cell_length_c                   7.1605(9)
_cell_measurement_reflns_used    1643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4663
_cell_measurement_theta_min      3.0164
_cell_volume                     1117.0(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4126
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         3.016
_exptl_absorpt_coefficient_mu    14.982
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8945
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.577
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.814
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2244
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0212P)²+3.9474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0457
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.815
_reflns_Friedel_fraction_max     0.766
_reflns_number_gt                2131
_reflns_number_total             2244
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03953e2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706347--7706349.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7706348
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.77527(3) 0.70317(8) 0.97434(7) 0.00989(14) Uani 1 1 d . . . . .
La2 La 0.92858(2) 0.70979(9) 0.62823(6) 0.00815(13) Uani 1 1 d . . . . .
La3 La 0.57335(3) 0.78612(9) 0.61699(6) 0.00895(14) Uani 1 1 d . . . . .
Sb1 Sb 0.72811(3) 0.80597(10) 0.40387(9) 0.01337(16) Uani 1 1 d . . . . .
S1 S 0.84795(14) 0.4447(4) 0.8070(4) 0.0093(5) Uani 1 1 d . . . . .
S2 S 0.50334(14) 0.9483(3) 0.8750(4) 0.0089(4) Uani 1 1 d . . . . .
S3 S 0.69247(12) 0.5757(4) 0.6146(4) 0.0103(6) Uani 1 1 d . . . . .
S4 S 0.65856(13) 0.9387(4) 0.9513(4) 0.0107(6) Uani 1 1 d . . . . .
S5 S 0.80826(13) 0.9278(4) 0.6496(4) 0.0104(6) Uani 1 1 d . . . . .
Cl1 Cl 0.93751(14) 0.8876(4) 0.9999(4) 0.0187(6) Uani 1 1 d . . . . .
Cl2 Cl 0.55981(12) 0.3940(4) 0.7467(4) 0.0179(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
_geom_angle_publ_flag
S1 La1 S1 80.15(6) . 2_565 ?
S1 La1 S5 129.41(8) . 2_575 ?
S1 La1 S5 84.31(8) 2_565 2_575 ?
S1 La1 S3 97.87(8) . 2_565 ?
S1 La1 S3 76.99(8) 2_565 2_565 ?
S5 La1 S3 124.88(8) 2_575 2_565 ?
S1 La1 S5 77.92(8) . . ?
S1 La1 S5 131.62(8) 2_565 . ?
S5 La1 S5 77.48(4) 2_575 . ?
S3 La1 S5 148.38(9) 2_565 . ?
S1 La1 S3 76.17(8) . . ?
S1 La1 S3 141.25(8) 2_565 . ?
S5 La1 S3 134.28(7) 2_575 . ?
S3 La1 S3 76.42(6) 2_565 . ?
S5 La1 S3 72.14(7) . . ?
S1 La1 S4 149.77(9) . . ?
S1 La1 S4 127.38(9) 2_565 . ?
S5 La1 S4 72.01(8) 2_575 . ?
S3 La1 S4 79.45(9) 2_565 . ?
S5 La1 S4 88.71(8) . . ?
S3 La1 S4 73.94(7) . . ?
S1 La1 Sb1 141.37(6) . 1_556 ?
S1 La1 Sb1 63.29(6) 2_565 1_556 ?
S5 La1 Sb1 61.76(6) 2_575 1_556 ?
S3 La1 Sb1 63.48(6) 2_565 1_556 ?
S5 La1 Sb1 135.83(6) . 1_556 ?
S3 La1 Sb1 125.50(6) . 1_556 ?
S4 La1 Sb1 64.09(5) . 1_556 ?
S1 La1 Sb1 136.91(6) . 2_575 ?
S1 La1 Sb1 125.30(6) 2_565 2_575 ?
S5 La1 Sb1 42.07(6) 2_575 2_575 ?
S3 La1 Sb1 120.00(6) 2_565 2_575 ?
S5 La1 Sb1 59.11(6) . 2_575 ?
S3 La1 Sb1 92.50(6) . 2_575 ?
S4 La1 Sb1 41.49(6) . 2_575 ?
Sb1 La1 Sb1 78.576(18) 1_556 2_575 ?
S1 La1 Sb1 59.27(6) . 2_565 ?
S1 La1 Sb1 82.48(6) 2_565 2_565 ?
S5 La1 Sb1 162.40(6) 2_575 2_565 ?
S3 La1 Sb1 40.23(6) 2_565 2_565 ?
S5 La1 Sb1 120.08(6) . 2_565 ?
S3 La1 Sb1 59.09(6) . 2_565 ?
S4 La1 Sb1 107.38(6) . 2_565 ?
Sb1 La1 Sb1 101.69(2) 1_556 2_565 ?
Sb1 La1 Sb1 145.82(3) 2_575 2_565 ?
S2 La2 S2 78.52(6) 4_564 3_545 ?
S2 La2 S1 72.53(8) 4_564 2_564 ?
S2 La2 S1 117.74(8) 3_545 2_564 ?
S2 La2 Cl1 141.19(8) 4_564 . ?
S2 La2 Cl1 76.78(8) 3_545 . ?
S1 La2 Cl1 146.09(9) 2_564 . ?
S2 La2 Cl1 96.02(7) 4_564 2_574 ?
S2 La2 Cl1 137.10(8) 3_545 2_574 ?
S1 La2 Cl1 100.28(8) 2_564 2_574 ?
Cl1 La2 Cl1 82.54(5) . 2_574 ?
S2 La2 S1 117.76(7) 4_564 . ?
S2 La2 S1 70.45(8) 3_545 . ?
S1 La2 S1 76.46(6) 2_564 . ?
Cl1 La2 S1 80.96(8) . . ?
Cl1 La2 S1 142.27(8) 2_574 . ?
S2 La2 S5 144.26(8) 4_564 . ?
S2 La2 S5 134.64(8) 3_545 . ?
S1 La2 S5 78.31(8) 2_564 . ?
Cl1 La2 S5 71.15(8) . . ?
Cl1 La2 S5 69.10(8) 2_574 . ?
S1 La2 S5 73.50(8) . . ?
S2 La2 Cl2 74.39(8) 4_564 3 ?
S2 La2 Cl2 71.74(8) 3_545 3 ?
S1 La2 Cl2 142.36(8) 2_564 3 ?
Cl1 La2 Cl2 69.69(7) . 3 ?
Cl1 La2 Cl2 65.89(8) 2_574 3 ?
S1 La2 Cl2 136.28(8) . 3 ?
S5 La2 Cl2 122.76(8) . 3 ?
S2 La3 S2 79.88(6) . 2_574 ?
S2 La3 Cl2 141.26(8) . 2_564 ?
S2 La3 Cl2 76.64(8) 2_574 2_564 ?
S2 La3 Cl2 94.77(8) . . ?
S2 La3 Cl2 137.57(8) 2_574 . ?
Cl2 La3 Cl2 82.66(5) 2_564 . ?
S2 La3 S4 71.26(8) . . ?
S2 La3 S4 117.44(8) 2_574 . ?
Cl2 La3 S4 147.39(8) 2_564 . ?
Cl2 La3 S4 99.83(8) . . ?
S2 La3 S3 140.30(8) . . ?
S2 La3 S3 135.52(9) 2_574 . ?
Cl2 La3 S3 75.25(8) 2_564 . ?
Cl2 La3 S3 70.92(8) . . ?
S4 La3 S3 74.98(8) . . ?
S2 La3 S4 115.26(7) . 2_574 ?
S2 La3 S4 70.03(8) 2_574 2_574 ?
Cl2 La3 S4 84.82(8) 2_564 2_574 ?
Cl2 La3 S4 144.43(8) . 2_574 ?
S4 La3 S4 74.33(6) . 2_574 ?
S3 La3 S4 73.72(9) . 2_574 ?
S2 La3 Cl1 74.83(8) . 4_464 ?
S2 La3 Cl1 72.35(8) 2_574 4_464 ?
Cl2 La3 Cl1 68.92(7) 2_564 4_464 ?
Cl2 La3 Cl1 65.70(7) . 4_464 ?
S4 La3 Cl1 141.74(8) . 4_464 ?
S3 La3 Cl1 126.01(8) . 4_464 ?
S4 La3 Cl1 138.05(7) 2_574 4_464 ?
S3 Sb1 S4 97.81(11) . 2_574 ?
S3 Sb1 S5 93.61(9) . . ?
S4 Sb1 S5 92.52(9) 2_574 . ?
S3 Sb1 La1 125.37(7) . 1_554 ?
S4 Sb1 La1 124.38(7) 2_574 1_554 ?
S5 Sb1 La1 114.88(7) . 1_554 ?
S3 Sb1 La1 131.92(7) . 2_574 ?
S4 Sb1 La1 56.45(7) 2_574 2_574 ?
S5 Sb1 La1 53.46(7) . 2_574 ?
La1 Sb1 La1 101.66(2) 1_554 2_574 ?
S3 Sb1 La1 52.18(7) . 2_564 ?
S4 Sb1 La1 149.42(7) 2_574 2_564 ?
S5 Sb1 La1 94.92(7) . 2_564 ?
La1 Sb1 La1 78.536(18) 1_554 2_564 ?
La1 Sb1 La1 145.82(3) 2_574 2_564 ?
La1 S1 La1 107.69(10) . 2_564 ?
La1 S1 La2 103.44(9) . 2_565 ?
La1 S1 La2 136.07(10) 2_564 2_565 ?
La1 S1 La2 101.12(8) . . ?
La1 S1 La2 99.88(9) 2_564 . ?
La2 S1 La2 103.69(9) 2_565 . ?
La3 S2 La3 111.08(10) . 2_575 ?
La3 S2 La2 133.10(9) . 4_465 ?
La3 S2 La2 100.95(9) 2_575 4_465 ?
La3 S2 La2 100.59(9) . 3_455 ?
La3 S2 La2 98.83(7) 2_575 3_455 ?
La2 S2 La2 107.48(10) 4_465 3_455 ?
Sb1 S3 La1 87.58(9) . 2_564 ?
Sb1 S3 La3 92.49(9) . . ?
La1 S3 La3 155.71(11) 2_564 . ?
Sb1 S3 La1 96.39(9) . . ?
La1 S3 La1 99.05(8) 2_564 . ?
La3 S3 La1 105.07(9) . . ?
Sb1 S4 La3 119.33(11) 2_575 . ?
Sb1 S4 La1 82.06(8) 2_575 . ?
La3 S4 La1 105.57(9) . . ?
Sb1 S4 La3 91.46(10) 2_575 2_575 ?
La3 S4 La3 100.64(8) . 2_575 ?
La1 S4 La3 152.80(10) . 2_575 ?
Sb1 S5 La1 84.46(8) . 2_574 ?
Sb1 S5 La1 97.42(9) . . ?
La1 S5 La1 136.59(10) 2_574 . ?
Sb1 S5 La2 108.82(10) . . ?
La1 S5 La2 125.35(10) 2_574 . ?
La1 S5 La2 95.23(8) . . ?
La2 Cl1 La2 133.45(11) . 2_575 ?
La2 Cl1 La3 89.90(8) . 4_565 ?
La2 Cl1 La3 112.57(9) 2_575 4_565 ?
La3 Cl2 La3 134.06(11) 2_565 . ?
La3 Cl2 La2 91.23(8) 2_565 3_445 ?
La3 Cl2 La2 115.81(9) . 3_445 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 S1 2.834(3) . ?
La1 S1 2.860(3) 2_565 ?
La1 S5 2.947(3) 2_575 ?
La1 S3 2.984(3) 2_565 ?
La1 S5 3.004(3) . ?
La1 S3 3.059(3) . ?
La1 S4 3.072(3) . ?
La1 Sb1 3.4799(9) 1_556 ?
La1 Sb1 3.6501(11) 2_575 ?
La1 Sb1 3.7741(11) 2_565 ?
La2 S2 2.875(3) 4_564 ?
La2 S2 2.900(3) 3_545 ?
La2 S1 2.901(3) 2_564 ?
La2 Cl1 2.924(3) . ?
La2 Cl1 3.017(3) 2_574 ?
La2 S1 3.020(3) . ?
La2 S5 3.118(3) . ?
La2 Cl2 3.191(3) 3 ?
La3 S2 2.841(3) . ?
La3 S2 2.852(3) 2_574 ?
La3 Cl2 2.916(3) 2_564 ?
La3 Cl2 2.964(3) . ?
La3 S4 3.012(3) . ?
La3 S3 3.045(3) . ?
La3 S4 3.087(3) 2_574 ?
La3 Cl1 3.251(3) 4_464 ?
Sb1 S3 2.440(3) . ?
Sb1 S4 2.441(3) 2_574 ?
Sb1 S5 2.457(3) . ?
