Semi-insulating behaviour of self-assembled tin(iv)corrole nanospheres.
Sinha, Woormileela; Kumar, Mohit; Garai, Antara; Purohit, Chandra Shekhar; Som, Tapobrata; Kar, Sanjib; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12564–12573; doi:10.1039/c4dt01257g

data_7031339
_publ_section_title
;
 Semi-insulating behaviour of self-assembled tin(iv)corrole nanospheres.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12564
_journal_page_last               12573
_journal_paper_doi               10.1039/c4dt01257g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C39 H20 Br1 Cl1 N6 Sn1'
_chemical_formula_sum            'C39 H20 Br Cl N6 Sn'
_chemical_formula_weight         806.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                111.107(5)
_cell_angle_beta                 103.712(5)
_cell_angle_gamma                98.450(5)
_cell_formula_units_Z            2
_cell_length_a                   8.258(5)
_cell_length_b                   15.261(5)
_cell_length_c                   16.642(5)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      2.40
_cell_volume                     1837.3(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32431
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
missing solvents could not be identified so PLATON squeeze was applied
;
_refine_diff_density_max         2.415
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         11113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                9240
_reflns_number_total             11113
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt01257g2.cif
_cod_data_source_block           s_kar_brcnsncl_0m
_cod_depositor_comments
'Adding full bibliography for 7031337--7031339.cif.'
_cod_database_code               7031339