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_4084438
_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         'C30 H23 Cl Se Sn'
_chemical_formula_sum            'C30 H23 Cl Se Sn'
_chemical_formula_weight         616.61
_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                102.980(7)
_cell_angle_beta                 96.595(7)
_cell_angle_gamma                118.084(8)
_cell_formula_units_Z            2
_cell_length_a                   10.893(4)
_cell_length_b                   10.945(4)
_cell_length_c                   12.394(4)
_cell_measurement_reflns_used    7869
_cell_measurement_temperature    125
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      3.10
_cell_volume                     1227.8(8)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r12'
_computing_data_collection       'CrystalClear-SM Auto 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r12'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11730
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.648
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             608.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.750
_refine_diff_density_min         -1.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5481
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                3026
_reflns_number_total             5481
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500755w_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4084433--4084444.cif.'
_cod_database_code               4084438