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_7126316
_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 Cl8 N16 S6 Sn4 Zn4'
_chemical_formula_sum            'C68 H76 Cl8 N16 S6 Sn4 Zn4'
_chemical_formula_weight         2329.64
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_Hall           'P 4n 2n'
_space_group_name_H-M_alt        'P 42 21 2'
_atom_sites_solution_hydrogens   geom
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.7332(11)
_cell_length_b                   23.7332(11)
_cell_length_c                   11.4025(7)
_cell_measurement_reflns_used    1347
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.23
_cell_measurement_theta_min      4.26
_cell_volume                     6422.6(6)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25938
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        42.424
_diffrn_reflns_theta_max         42.424
_diffrn_reflns_theta_min         4.302
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.598
_exptl_absorpt_correction_T_max  0.0136
_exptl_absorpt_correction_T_min  0.0001
_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    1.205
_exptl_crystal_description       plate
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2233
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0868
_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^)+(0.1615P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2328
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1265
_reflns_number_total             2233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01887b2.cif
_cod_data_source_block           eg045x
_cod_depositor_comments
'Adding full bibliography for 7126312--7126319.cif.'
_cod_original_cell_volume        6422.6(7)
_cod_database_code               7126316
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.94(4)
 0.06(4)
2. 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
3. Uiso/Uaniso restraints and constraints
C10 \\sim C9 \\sim C8 \\sim C12 \\sim C11 \\sim C2 \\sim C1 \\sim C14 \\sim C13
\\sim C17 \\sim C16 \\sim C15 \\sim C4 \\sim C3 \\sim C6 \\sim C7 \\sim C5
\\sim N3 \\sim N2 \\sim N1 \\sim N4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C1 \\sim C3 \\sim C2: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Sn1 \\sim N1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
4.b Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C12(H12), C14(H14), C17(H17), C16(H16), C15(H15), C7(H7)
4.d Fitted hexagon refined as free rotating group:
 N3(C10,C9,C8,C12,C11), C14(N4,C13,C17,C16,C15)
4.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_shelx_res_checksum              89602
_shelx_hkl_checksum              50922
_shelx_fab_checksum              8347
_olex2_submission_special_instructions 'No special instructions were received'