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_4073107
_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            'C54 H78 Sn2'
_chemical_formula_weight         964.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                90.00
_cell_angle_beta                 101.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.834(3)
_cell_length_b                   17.700(4)
_cell_length_c                   18.809(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4835.2(19)
_computing_cell_refinement       'DENZO (Otwinowski & Miror, 1997)and COLLECT'
_computing_data_collection       'Kappa-CCD; COLLECT(Nonius, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19371
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.293
_refine_diff_density_min         -3.917
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(7)
_refine_ls_extinction_coef       0.0036(2)
_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   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         10543
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.299
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+151.7671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                9670
_reflns_number_total             10543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070078p-file001.cif
_cod_data_source_block           6cyterphenyl_2
_cod_original_cell_volume        4835.2(18)
_cod_original_sg_symbol_H-M      C121
_cod_database_code               4073107