Sterically Encumbered Tin and Phosphorus peri-Substituted Acenaphthenes.
Chalmers, Brian A.; Athukorala Arachchige, Kasun S.; Prentis, Joanna K. D.; Knight, Fergus R.; Kilian, Petr; Slawin, Alexandra M. Z.; Woollins, J. Derek; Inorganic chemistry 53 (2014) 8795–8808; doi:10.1021/ic5014768

data_4340605
_publ_section_title
;
 Sterically Encumbered Tin and Phosphorus peri-Substituted Acenaphthenes.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8795
_journal_page_last               8808
_journal_paper_doi               10.1021/ic5014768
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C27 H34 P2 S2'
_chemical_formula_sum            'C27 H34 P2 S2'
_chemical_formula_weight         484.63
_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                96.603(7)
_cell_angle_beta                 93.163(7)
_cell_angle_gamma                113.597(8)
_cell_formula_units_Z            2
_cell_length_a                   8.5216(16)
_cell_length_b                   9.8317(18)
_cell_length_c                   16.798(4)
_cell_measurement_reflns_used    2219
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      3.02
_cell_volume                     1273.2(5)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.353
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0335
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7352
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.2615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                3318
_reflns_number_total             4262
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5014768_si_002.cif
_cod_data_source_block           5-S
_cod_depositor_comments
'Adding full bibliography for 4340598--4340607.cif.'
_cod_database_code               4340605