Directed derivatization of organotin sulfide compounds: synthesis and self-assembly of an SnS backpack-like cage and a CuSnS ternary cluster
Halvagar, Mohammad Reza; Fard, Zohreh Hassanzadeh; Dehnen, Stefanie; Chemical Communications 46 (2010) 4716–4718; doi:10.1039/c0cc00889c

data_7111754
_publ_section_title
;
 Directed derivatization of organotin sulfide compounds: synthesis and
 self-assembly of an SnS backpack-like cage and a CuSnS ternary cluster
;
_journal_issue                   26
_journal_name_full               'Chemical Communications'
_journal_page_first              4716
_journal_page_last               4718
_journal_paper_doi               10.1039/c0cc00889c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         '(C26 H48 N8 O2 S6 Sn4), 1.1(CH4O), 1.9(H2O)'
_chemical_formula_sum            'C27.1 H56.2 N8 O5 S6 Sn4'
_chemical_formula_weight         1241.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.614(2)
_cell_length_b                   25.211(5)
_cell_length_c                   16.472(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4796.5(16)
_computing_cell_refinement       'Stoe X-Area'
_computing_data_collection       'Stoe X-Area'
_computing_data_reduction        'Stoe X-Area'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  IPDS2T
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18273
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.75
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  0.8410
_exptl_absorpt_correction_T_min  0.6627
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-RED32
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2443
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.373
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.00043(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8325
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+14.5976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                7287
_reflns_number_total             8325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00889Csup1.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        4796.6(17)
_cod_original_sg_symbol_H-M      p21/n
_cod_original_formula_sum        'C27.10 H56.20 N8 O5 S6 Sn4'
_cod_database_code               7111754