Trapping of ZnCl<sub>2</sub> by bipyridyl-functionalized organotin sulfide clusters, and its effect on optical properties.
Geringer, Eugenie; Leusmann, Eliza; Tambornino, Frank; Gerhard, Marina; Koch, Martin; Dehnen, Stefanie; Chemical communications (Cambridge, England) 56 (2020) 4769–4772; doi:10.1039/d0cc01887b

data_7126319
_publ_section_title
;
 Trapping of ZnCl<sub>2</sub> by bipyridyl-functionalized organotin
 sulfide clusters, and its effect on optical properties.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4769
_journal_page_last               4772
_journal_paper_doi               10.1039/d0cc01887b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C76 H76 N16 S5.45 Sn3.63, 3.5(C H2 Cl2), 0.09(S6 Sn4)'
_chemical_formula_sum            'C79.5 H83 Cl7 N16 S6 Sn4'
_chemical_formula_weight         2177.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-11 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.9881(11)
_cell_length_b                   22.3278(7)
_cell_length_c                   15.5336(5)
_cell_measurement_reflns_used    39483
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.995
_cell_measurement_theta_min      2.6
_cell_volume                     9013.5(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'StadiVari STOE'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            144977
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.498
_diffrn_reflns_theta_max         67.498
_diffrn_reflns_theta_min         3.401
_exptl_absorpt_coefficient_mu    12.331
_exptl_absorpt_correction_T_max  0.0419
_exptl_absorpt_correction_T_min  0.0099
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'R. H. Blessing, Acta Cryst. (1995). A51, 33 - 38.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             4348
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.014
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details
;
 Flack x determined using 4024 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         16046
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0916P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                10800
_reflns_number_total             16046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01887b2.cif
_cod_data_source_block           eg069yc
_cod_depositor_comments
'Adding full bibliography for 7126312--7126319.cif.'
_cod_original_formula_sum        'C79.50 H83 Cl7 N16 S6 Sn4'
_cod_database_code               7126319
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.846
_shelx_estimated_absorpt_t_min   0.277
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl7-C80 = Cl8-C80
 1.771 with sigma of 0.01
 Cl7-Cl8
 2.916 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Cl7 \\sim Cl8 \\sim C80: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uiso(S2B) = Uiso(S5B) = Uiso(S4B) = Uiso(S1B) = Uiso(S6B) = Uiso(S3B)
Uanis(S2A) = Uanis(S5A) = Uanis(S1A) = Uanis(S4A) = Uanis(S6A) = Uanis(S3A)
Uanis(Sn3A) = Uanis(Sn1A) = Uanis(Sn4A) = Uanis(Sn2A)
Uanis(Sn1B) = Uanis(Sn2B) = Uanis(Sn3B) = Uanis(Sn4B)
4. Rigid body (RIGU) restrains
 Cl7, Cl8, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Sn2(0.90823) Sn1(0.90823) Sn4(0.90823) Sn3(0.90823) S3(0.90823)
 S6(0.90823) S1(0.90823) S2(0.90823) S4(0.90823) S5(0.90823) Sn1A(0.06501)
 Sn2A(0.06501) Sn3B(0.02676) Sn4B(0.02676) Sn3A(0.06501) Sn4A(0.06501)
 Sn1B(0.02676) Sn2B(0.02676) S5A(0.06501) S1A(0.06501) S2A(0.06501)
 S3A(0.06501) S6A(0.06501) S4A(0.06501) S2B(0.02676) S1B(0.02676) S3B(0.02676)
 S4B(0.02676) S5B(0.02676) S6B(0.02676) Cl7(0.5) Cl8(0.5) C80(0.5) H80A(0.5)
 H80B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C4(H4A,H4B), C42(H42A,H42B), C61(H61A,H61B), C77(H77A,H77B),
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B)
6.b Aromatic/amide H refined with riding coordinates:
 C76(H76), C50(H50), C19(H19), C31(H31), C57(H57), C49(H49), C26(H26),
 C36(H36), C48(H48), C64(H64), C29(H29), C10(H10), C55(H55), C38(H38), C54(H54),
  C45(H45), C35(H35), C11(H11), C12(H12), C17(H17), C30(H30), C7(H7), C67(H67),
 C74(H74), C53(H53), C34(H34), C15(H15), C68(H68), C72(H72), C16(H16), C73(H73),
  C69(H69)
6.c Fitted hexagon refined as free rotating group:
 C19(C18,C14,C13,C9,C8), C46(C47,C51,C52,C56,C57)
6.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C40(H40A,H40B,H40C), C59(H59A,H59B,H59C), C21(H21A,H21B,
 H21C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C60(H60A,H60B,H60C), C41(H41A,H41B,
 H41C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C63(H63A,H63B,H63C), C44(H44A,
 H44B,H44C)
;
_shelx_res_checksum              86591
_shelx_hkl_checksum              35190
_olex2_submission_special_instructions 'No special instructions were received'