Isomeric Forms of Heavier Main Group Hydrides: Experimental and Theoretical Studies of the [Sn(Ar)H]2 (Ar = Terphenyl) System
Eric Rivard; Roland C. Fischer; Robert Wolf; Yang Peng; W. Alexander Merrill; Nathan D. Schley; Zhongliang Zhu; Lihung Pu; James C. Fettinger; Simon J. Teat; Isreal Nowik; Rolfe H. Herber; Nozomi Takagi; Shigeru Nagase; Philip P. Power; Journal of the American Chemical Society 129 (2007) 16197–16208; doi:10.1021/ja076453m

data_4110317
_publ_contact_author_address
;
Department of Chemistry
University of California
Davis
CA 95616
UNITED STATES OF AMERICA
;
_publ_contact_author_email       PPPOWER@UCDAVIS.EDU
_publ_contact_author_name        'P. P. Power'
_publ_section_title
;
 Isomeric Forms of Heavier Main Group Hydrides: Experimental and
 Theoretical Studies of the [Sn(Ar)H]2 (Ar = Terphenyl) System
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16197
_journal_page_last               16208
_journal_paper_doi               10.1021/ja076453m
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C84 H124 Sn2, 0.5(C6 H14)'
_chemical_formula_sum            'C87 H131 Sn2'
_chemical_formula_weight         1414.30
_chemical_name_common            'Compound 16'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.9416(13)
_cell_length_b                   33.9416(13)
_cell_length_c                   14.7839(12)
_cell_measurement_reflns_used    8401
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      57.93
_cell_measurement_theta_min      4.77
_cell_volume                     17031.5(17)
_computing_cell_refinement       'SAINT (7.16b) (Bruker, 2004)'
_computing_data_collection       'Bruker SMART Apex Software'
_computing_data_reduction        'SAINT (7.16b) (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Platinum 300'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'Synchrotron (ALS, Berkeley, USA)'
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            123634
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.8926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       needle
_exptl_crystal_F_000             6024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         12881
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+50.2989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                11292
_reflns_number_total             12881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076453msi20071003_100650.cif
_cod_data_source_block           rw24fin
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4110317