Sterically Crowded Tin Acenaphthenes
Lechner, Marie-Luise; Athukorala Arachchige, Kasun S.; Randall, Rebecca A. M.; Knight, Fergus R.; Bühl, Michael; Slawin, Alexandra M. Z.; Woollins, J. Derek; Organometallics 31 (2012) 2922–; doi:10.1021/om201253t

data_4078000
_publ_section_title
;
 Sterically Crowded Tin Acenaphthenes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2922
_journal_paper_doi               10.1021/om201253t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C44 H43 Br3 Sn'
_chemical_formula_sum            'C44 H43 Br3 Sn'
_chemical_formula_weight         930.23
_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                102.200(11)
_cell_angle_beta                 92.613(10)
_cell_angle_gamma                100.486(10)
_cell_formula_units_Z            2
_cell_length_a                   7.601(3)
_cell_length_b                   15.347(7)
_cell_length_c                   16.066(7)
_cell_measurement_reflns_used    6075
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.60
_cell_volume                     1794.3(13)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0421
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11439
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.095
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             924.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.500
_refine_diff_density_min         -1.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     290
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^+3.4439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                5080
_reflns_number_total             6329
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om201253t_si_001.cif
_cod_data_source_block           MLDW14
_cod_original_cell_volume        1794.2(12)
_cod_database_code               4078000