#------------------------------------------------------------------------------
#$Date: 2022-02-18 02:00:18 +0200 (Fri, 18 Feb 2022) $
#$Revision: 273017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709565.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_7709565
loop_
_publ_author_name
'Liu, Chengdong'
'Ding, Yayun'
'Wang, Xiang'
'Zhou, Rui'
_publ_section_title
;
 Two new metal-chalcogenide-cluster-based frameworks with single metal
 ions of Zn2+(/Sb3+) serving as inter-cluster linkers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04132K
_journal_year                    2022
_chemical_formula_moiety
'O1.52 S93 Sn24 Zn26, 0.48(O) 20(C3 H11 N2) 18(C2 H9 N2)'
_chemical_formula_sum            'C96 H382 N76 O2 S93 Sn24 Zn26'
_chemical_formula_weight         10150.57
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_audit_creation_date             2022-01-06
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-06 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   28.3370(12)
_cell_length_b                   28.3370(12)
_cell_length_c                   87.124(4)
_cell_measurement_reflns_used    9178
_cell_measurement_temperature    120.02
_cell_measurement_theta_max      24.546
_cell_measurement_theta_min      2.245
_cell_volume                     60587(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1468
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       104
_diffrn_reflns_limit_l_min       -104
_diffrn_reflns_number            106244
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         1.905
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.480
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1273 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.7802.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       block
_exptl_crystal_F_000             29832
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.175
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         12312
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7919
_reflns_number_total             12312
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04132k2.cif
_cod_data_source_block           MCCF-22
_cod_original_cell_volume        60587(6)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7709565
_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.
;
_shelx_estimated_absorpt_t_max   0.581
_shelx_estimated_absorpt_t_min   0.527
_olex2_refinement_description
;
1. Rigid bond restraints
 Zn1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Zn1, S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Zn1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O1A(0.25333) O1B(0.08)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Sn1 Sn 0.46822(2) 0.66766(2) 0.52050(2) 0.03811(15) Uani 1 1 d . . . . .
Sn2 Sn 0.65520(2) 0.68669(2) 0.56142(2) 0.02751(13) Uani 1 1 d . . . . .
Sn3 Sn 0.68777(2) 0.71325(2) 0.49128(2) 0.02985(13) Uani 1 1 d . . . . .
Sn4 Sn 0.67835(2) 0.88938(2) 0.52922(2) 0.02900(13) Uani 1 1 d . . . . .
Zn1 Zn 0.333333 0.666667 0.52438(2) 0.0411(4) Uani 1 3 d S TU P . .
Zn2 Zn 0.58216(3) 0.75501(3) 0.54675(2) 0.0296(2) Uani 1 1 d . . . . .
Zn3 Zn 0.58843(3) 0.64539(3) 0.52278(2) 0.0278(2) Uani 1 1 d . . . . .
Zn4 Zn 0.71878(3) 0.78331(3) 0.52897(2) 0.02684(19) Uani 1 1 d . . . . .
Zn5 Zn 0.60063(3) 0.77010(3) 0.50346(2) 0.02623(19) Uani 1 1 d . . . . .
S1 S 0.37212(8) 0.61573(8) 0.51669(4) 0.0695(8) Uani 1 1 d . U . . .
S2 S 0.48782(8) 0.71529(9) 0.54430(3) 0.0506(6) Uani 1 1 d . . . . .
S3 S 0.50703(8) 0.72814(8) 0.49921(2) 0.0418(5) Uani 1 1 d . . . . .
S4 S 0.59847(8) 0.72122(8) 0.56935(2) 0.0387(5) Uani 1 1 d . . . . .
S5 S 0.62388(7) 0.73941(7) 0.52559(2) 0.0246(4) Uani 1 1 d . . . . .
S6 S 0.49430(8) 0.59964(8) 0.52051(3) 0.0549(7) Uani 1 1 d . . . . .
S7 S 0.666667 0.64073(9) 0.583333 0.0372(7) Uani 1 2 d S T P . .
S8 S 0.60945(8) 0.61049(7) 0.54473(2) 0.0367(5) Uani 1 1 d . . . . .
S9 S 0.74118(7) 0.75355(8) 0.55166(2) 0.0365(5) Uani 1 1 d . . . . .
S10 S 0.62580(8) 0.62605(7) 0.50120(2) 0.0363(5) Uani 1 1 d . . . . .
S11 S 0.64326(10) 0.75969(10) 0.48182(2) 0.0505(6) Uani 1 1 d . . . . .
S12 S 0.76112(7) 0.76684(8) 0.50813(2) 0.0370(5) Uani 1 1 d . . . . .
S13 S 0.72358(9) 0.70808(10) 0.46647(2) 0.0468(6) Uani 1 1 d . . . . .
S14 S 0.63293(8) 0.86421(7) 0.50542(2) 0.0364(5) Uani 1 1 d . . . . .
S15 S 0.61948(9) 0.84934(8) 0.55058(2) 0.0468(6) Uani 1 1 d . . . . .
S16 S 0.75648(7) 0.87881(7) 0.53017(2) 0.0348(5) Uani 1 1 d . . . . .
O1A O 0.3533(10) 0.6929(8) 0.5505(3) 0.071(8) Uani 0.2533 1 d . U P A -1
O1B O 0.333333 0.666667 0.5621(6) 0.080(14) Uani 0.24 3 d S TU P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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 Sn1 S3 107.99(9) . . ?
S1 Sn1 S6 102.77(7) . . ?
S2 Sn1 S1 109.98(9) . . ?
S2 Sn1 S3 112.09(8) . . ?
S2 Sn1 S6 112.26(8) . . ?
S6 Sn1 S3 111.27(8) . . ?
S4 Sn2 S7 107.09(6) . . ?
S4 Sn2 S8 112.31(7) . . ?
S4 Sn2 S9 114.41(7) . . ?
S8 Sn2 S7 98.77(6) . . ?
S9 Sn2 S7 110.56(5) . . ?
S9 Sn2 S8 112.45(7) . . ?
S10 Sn3 S11 112.47(8) . . ?
S10 Sn3 S12 113.45(7) . . ?
S10 Sn3 S13 112.15(8) . . ?
S11 Sn3 S13 94.49(7) . . ?
S12 Sn3 S11 113.43(8) . . ?
S12 Sn3 S13 109.35(7) . . ?
S14 Sn4 S13 107.91(7) . 20_566 ?
S14 Sn4 S15 113.47(8) . . ?
S14 Sn4 S16 113.24(7) . . ?
S15 Sn4 S13 100.42(7) . 20_566 ?
S15 Sn4 S16 112.82(7) . . ?
S16 Sn4 S13 107.91(8) . 20_566 ?
S1 Zn1 S1 111.93(8) 2_665 . ?
S1 Zn1 S1 111.92(8) 3_565 2_665 ?
S1 Zn1 S1 111.93(8) 3_565 . ?
S1 Zn1 O1A 111.2(7) . . ?
S1 Zn1 O1A 90.8(5) 2_665 . ?
S1 Zn1 O1A 117.4(6) 3_565 . ?
S2 Zn2 S5 113.60(8) . . ?
S2 Zn2 S15 108.44(8) . . ?
S4 Zn2 S2 107.05(8) . . ?
S4 Zn2 S5 111.30(7) . . ?
S4 Zn2 S15 106.10(8) . . ?
S5 Zn2 S15 110.01(7) . . ?
S5 Zn3 S8 109.70(7) . . ?
S5 Zn3 S10 111.18(7) . . ?
S6 Zn3 S5 111.34(7) . . ?
S6 Zn3 S8 107.19(8) . . ?
S6 Zn3 S10 109.09(9) . . ?
S10 Zn3 S8 108.20(7) . . ?
S5 Zn4 S9 110.93(7) . . ?
S5 Zn4 S16 110.75(7) . . ?
S9 Zn4 S16 108.92(7) . . ?
S12 Zn4 S5 111.18(7) . . ?
S12 Zn4 S9 108.76(7) . . ?
S12 Zn4 S16 106.16(7) . . ?
S3 Zn5 S5 113.63(7) . . ?
S3 Zn5 S11 109.63(9) . . ?
S3 Zn5 S14 106.75(7) . . ?
S5 Zn5 S14 109.80(7) . . ?
S11 Zn5 S5 111.01(7) . . ?
S11 Zn5 S14 105.62(8) . . ?
Zn1 S1 Sn1 109.12(9) . . ?
Zn2 S2 Sn1 103.83(8) . . ?
Zn5 S3 Sn1 103.96(8) . . ?
Zn2 S4 Sn2 103.79(7) . . ?
Zn2 S5 Zn4 110.66(8) . . ?
Zn3 S5 Zn2 109.04(7) . . ?
Zn3 S5 Zn4 109.97(7) . . ?
Zn5 S5 Zn2 108.36(7) . . ?
Zn5 S5 Zn3 107.21(7) . . ?
Zn5 S5 Zn4 111.50(7) . . ?
Zn3 S6 Sn1 106.44(8) . . ?
Sn2 S7 Sn2 105.61(9) . 18_655 ?
Zn3 S8 Sn2 104.58(7) . . ?
Zn4 S9 Sn2 103.49(7) . . ?
Zn3 S10 Sn3 103.53(7) . . ?
Zn5 S11 Sn3 103.94(8) . . ?
Zn4 S12 Sn3 103.56(7) . . ?
Sn4 S13 Sn3 107.43(7) 21_656 . ?
Zn5 S14 Sn4 104.56(7) . . ?
Zn2 S15 Sn4 103.93(8) . . ?
Zn4 S16 Sn4 103.08(7) . . ?
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
Sn1 S1 2.384(2) . ?
Sn1 S2 2.383(2) . ?
Sn1 S3 2.388(2) . ?
Sn1 S6 2.384(2) . ?
Sn2 S4 2.3647(19) . ?
Sn2 S7 2.4231(15) . ?
Sn2 S8 2.3786(19) . ?
Sn2 S9 2.3732(19) . ?
Sn3 S10 2.366(2) . ?
Sn3 S11 2.3794(19) . ?
Sn3 S12 2.372(2) . ?
Sn3 S13 2.423(2) . ?
Sn4 S13 2.4175(19) 20_566 ?
Sn4 S14 2.355(2) . ?
Sn4 S15 2.375(2) . ?
Sn4 S16 2.3795(19) . ?
Zn1 S1 2.308(2) . ?
Zn1 S1 2.308(2) 3_565 ?
Zn1 S1 2.308(2) 2_665 ?
Zn1 O1A 2.38(3) . ?
Zn2 S2 2.334(2) . ?
Zn2 S4 2.334(2) . ?
Zn2 S5 2.3481(18) . ?
Zn2 S15 2.355(2) . ?
Zn3 S5 2.3432(18) . ?
Zn3 S6 2.319(2) . ?
Zn3 S8 2.362(2) . ?
Zn3 S10 2.353(2) . ?
Zn4 S5 2.3495(18) . ?
Zn4 S9 2.357(2) . ?
Zn4 S12 2.3482(19) . ?
Zn4 S16 2.363(2) . ?
Zn5 S3 2.331(2) . ?
Zn5 S5 2.3417(19) . ?
Zn5 S11 2.336(2) . ?
Zn5 S14 2.3534(19) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.024 -0.031 0.000 39775 19916 ' '
