Trans-dichloro-tris([5]trovacenyl)stannate(iv), electro- and magneto-communication across a Cl-Sn-Cl backbone.
Elschenbroich, Christoph; Lu, Feng; Burghaus, Olav; Pietzonka, Clemens; Harms, Klaus; Chemical communications (Cambridge, England)  (2007) 3201–3203; doi:10.1039/b703349d

data_7102051
_publ_section_title
;
 Trans-dichloro-tris([5]trovacenyl)stannate(iv), electro- and
 magneto-communication across a Cl-Sn-Cl backbone.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3201
_journal_page_last               3203
_journal_paper_doi               10.1039/b703349d
_journal_year                    2007
_chemical_formula_moiety         '2(C48 H57 Cl2 Li O3 Sn V3), C4 H8 O'
_chemical_formula_sum            'C100 H122 Cl4 Li2 O7 Sn2 V6'
_chemical_formula_weight         2134.68
_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                72.608(12)
_cell_angle_beta                 70.347(9)
_cell_angle_gamma                85.839(12)
_cell_formula_units_Z            1
_cell_length_a                   11.6792(13)
_cell_length_b                   13.139(2)
_cell_length_c                   17.1370(19)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2362.2(6)
_computing_cell_refinement       'STOE XAREA'
_computing_data_collection       'STOE XAREA'
_computing_data_reduction        'STOE XAREA'
_computing_molecular_graphics    'DIAMOND 3.1'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_measurement_method       'imaging plate, area detector'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21714
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.8668
_exptl_absorpt_correction_T_min  0.5725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

?

;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    restr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         8186
_refine_ls_number_restraints     1289
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0247
_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^)+(0.0438P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                7058
_reflns_number_total             8186
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b703349d.txt
_cod_data_source_block           B703349D
_cod_database_code               7102051