Synthetic, Structural, and Spectroscopic Studies of Sterically Crowded Tin‒Chalcogen Acenaphthenes
Athukorala Arachchige, Kasun S.; Diamond, Louise M.; Knight, Fergus R.; Lechner, Marie-Luise; Slawin, Alexandra M. Z.; Woollins, J. Derek; Organometallics 33 (2014) 6089–; doi:10.1021/om500755w

data_4084441
_publ_section_title
;
 Synthetic, Structural, and Spectroscopic Studies of Sterically Crowded
 Tin--Chalcogen Acenaphthenes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6089
_journal_paper_doi               10.1021/om500755w
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C22 H31 Cl S Sn'
_chemical_formula_sum            'C22 H31 Cl S Sn'
_chemical_formula_weight         481.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                94.473(7)
_cell_angle_beta                 111.675(8)
_cell_angle_gamma                95.075(7)
_cell_formula_units_Z            2
_cell_length_a                   9.627(2)
_cell_length_b                   10.451(3)
_cell_length_c                   11.881(3)
_cell_measurement_reflns_used    8607
_cell_measurement_temperature    125
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.00
_cell_volume                     1098.6(5)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r7'
_computing_data_collection       'CrystalClear-SM Auto 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r7'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8326
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             492.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3852
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0632P)^2^+2.5916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                3352
_reflns_number_total             3852
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500755w_si_002.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 4084433--4084444.cif.'
_cod_database_code               4084441