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_7126317
_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         'C68 H76 N16 S6 Sn4, 0.5(H2 O2)'
_chemical_formula_sum            'C68 H77 N16 O S6 Sn4'
_chemical_formula_weight         1801.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-25
_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                 109.1940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.6802(3)
_cell_length_b                   20.3433(3)
_cell_length_c                   12.4505(2)
_cell_measurement_reflns_used    37280
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.055
_cell_measurement_theta_min      2.975
_cell_volume                     3750.77(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'StadiVari STOE'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37045
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.590
_diffrn_reflns_theta_min         2.984
_exptl_absorpt_coefficient_mu    12.448
_exptl_absorpt_correction_T_max  0.8062
_exptl_absorpt_correction_T_min  0.0970
_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    1.595
_exptl_crystal_description       plate
_exptl_crystal_F_000             1802
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.01
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0339
_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/[\s^2^(Fo^2^)+(0.0569P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6032
_reflns_number_total             7352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01887b2.cif
_cod_data_source_block           eg066b
_cod_depositor_comments
'Adding full bibliography for 7126312--7126319.cif.'
_cod_database_code               7126317
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.0212
_shelx_estimated_absorpt_t_min   0.0002
_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, All O(H) groups
2. Others
 Sof(N5B)=Sof(C21B)=Sof(H21C)=Sof(H21D)=Sof(C22B)=Sof(C20B)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C19B)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(N5)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(C22)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=
 Sof(H21B)=FVAR(1)
 Fixed Sof: H1(0.5)
3.a Free rotating group:
 O1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C21(H21A,H21B), C21B(H21C,H21D)
3.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C12(H12), C26(H26), C7(H7), C31(H31), C33(H33), C32(H32), C27(H27),
 C24(H24), C9(H9), C34(H34), C17(H17), C10(H10), C16(H16), C14(H14), C15(H15)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C23(H23A,H23B,H23C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C20B(H20D,H20E,H20F), C23B(H23D,H23E,
 H23F), C19B(H19D,H19E,H19F)
;
_shelx_res_checksum              28391
_shelx_hkl_checksum              68709
_olex2_submission_special_instructions 'No special instructions were received'