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_4110315
_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         'C68 H92 Sn2, 2(C6 H6)'
_chemical_formula_sum            'C80 H104 Sn2'
_chemical_formula_weight         1303.01
_chemical_name_common            'Compound 10'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.351(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.488(3)
_cell_length_b                   11.6926(17)
_cell_length_c                   17.666(3)
_cell_measurement_reflns_used    5661
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.31
_cell_volume                     3601.9(10)
_computing_cell_refinement       'SAINT (7.23A) (Bruker, 2005)'
_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_data_reduction        'SAINT (7.23A) (Bruker, 2005)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART1000'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1072
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6491
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_correction_T_min  0.8733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2007/3 (Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.861
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+1.9562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                4418
_reflns_number_total             6492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076453msi20070827_073659.cif
_cod_data_source_block           tw5nor4sa
_cod_original_cell_volume        3602.1(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4110315