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_7111755
_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         '(C78 H100 Cu4 N8 O2 P4 S8 Sn4), 2(C4H8O)'
_chemical_formula_sum            'C86 H116 Cu4 N8 O4 P4 S8 Sn4'
_chemical_formula_weight         2435.15
_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                 93.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.875(3)
_cell_length_b                   20.617(4)
_cell_length_c                   17.955(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5128.9(19)
_computing_cell_refinement       'XAREA 1.38 (Stoe 2006)'
_computing_data_collection       'XAREA 1.38 (Stoe 2006)'
_computing_data_reduction        'XAREA 1.38 (Stoe 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27791
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_correction_T_min  0.5101
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-RED32
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9038
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                6567
_reflns_number_total             9038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00889Csup1.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'__exptl_crystal_description' tag replaced with
'_exptl_crystal_description'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        5128.9(18)
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               7111755