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_4084440
_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         'C26 H31 Cl Se Sn'
_chemical_formula_sum            'C26 H31 Cl Se Sn'
_chemical_formula_weight         576.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.212(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.126(3)
_cell_length_b                   11.304(3)
_cell_length_c                   19.508(4)
_cell_measurement_reflns_used    4014
_cell_measurement_temperature    125
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      2.09
_cell_volume                     2439.1(11)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r6'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r6 (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r6'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1006
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20603
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.659
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1152.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0241P)^2^+6.9277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                3024
_reflns_number_total             4290
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om500755w_si_002.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 4084433--4084444.cif.'
_cod_original_cell_volume        2439.1(9)
_cod_database_code               4084440