α,ω-Bis(trialkynyltin) Compounds with a Linear or Cross-Shaped Spacer
Elhamzaoui, Hicham; Jousseaume, Bernard; Toupance, Thierry; Allouchi, Hassan; Organometallics 26 (2007) 3908–; doi:10.1021/om070078p

data_4073116
_publ_section_title
;
 \a,\w-Bis(trialkynyltin) Compounds with a Linear or Cross-Shaped Spacer
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3908
_journal_paper_doi               10.1021/om070078p
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C40 H54 O2 Sn2'
_chemical_formula_weight         804.21
_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
_audit_update_record
;
2007-01-15 # Formatted by publCIF
;
_cell_angle_alpha                114.029(6)
_cell_angle_beta                 92.593(5)
_cell_angle_gamma                96.610(5)
_cell_formula_units_Z            1
_cell_length_a                   8.1292(5)
_cell_length_b                   11.3297(6)
_cell_length_c                   11.9733(7)
_cell_measurement_temperature    150(2)
_cell_volume                     995.33(11)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson,1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Xcalibure CCD'
_diffrn_measurement_method       \w
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11811
_diffrn_reflns_theta_full        33.16
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  0.8307
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'scale3 Abspack'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.817
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         6810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                5326
_reflns_number_total             6810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070078p-file001.cif
_cod_data_source_block           6Pr1arC8_20
_cod_original_cell_volume        995.33(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073116