Towards the installation of transition metal ions on donor ligand decorated tin sulfide clusters
Beatrix E. K. Barth; Eliza Leusmann; Klaus Harms; Stefanie Dehnen; Chem.Commun. 49 (2013) 6590–; doi:10.1039/c3cc43649g

data_7109526
_publ_section_title
;
 Towards the installation of transition metal ions on donor ligand
 decorated tin sulfide clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              6590
_journal_paper_doi               10.1039/c3cc43649g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C68 H76 I8 N16 S10 Sn4 Zn8, 1.25(C H Cl3), 0.75(C H3 O H), 0.5(H2 O)'
_chemical_formula_sum            'C70 H81.25 Cl3.75 I8 N16 O1.25 S10 Sn4 Zn8'
_chemical_formula_weight         3633.21
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                85.019(2)
_cell_angle_beta                 69.865(2)
_cell_angle_gamma                70.661(2)
_cell_formula_units_Z            2
_cell_length_a                   16.5734(5)
_cell_length_b                   19.2405(5)
_cell_length_c                   20.2479(6)
_cell_measurement_reflns_used    36456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.4
_cell_volume                     5717.3(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_molecular_graphics    'DIAMOND (Crystal Impact)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.682
_diffrn_measured_fraction_theta_max 0.682
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.682
_diffrn_reflns_Laue_measured_fraction_max 0.682
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28709
_diffrn_reflns_point_group_measured_fraction_full 0.682
_diffrn_reflns_point_group_measured_fraction_max 0.682
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.382
_exptl_absorpt_coefficient_mu    4.975
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker XPREP'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.110
_exptl_crystal_description       prism
_exptl_crystal_F_000             3422
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         14527
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0677P)^2^]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9223
_reflns_number_total             14527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc43649g.txt
_cod_data_source_block           6
_cod_database_code               7109526
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.826