Synthesis and Fundamental Properties of Stable Ph3SnSiH3 and Ph3SnGeH3 Hydrides: Model Compounds for the Design of Si-Ge-Sn Photonic Alloys
Jesse B. Tice; Andrew V. G. Chizmeshya; Thomas L. Groy; John Kouvetakis; Inorganic Chemistry 48 (2009) 6314–6320; doi:10.1021/ic900612s

data_4302585
_publ_section_title
;
Synthesis and Fundamental Properties of Stable Ph3SnSiH3 and
Ph3SnGeH3 Hydrides: Model Compounds for the Design of Si-Ge-Sn Photonic
Alloys
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6314
_journal_page_last               6320
_journal_paper_doi               10.1021/ic900612s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C18 H18 Ge Sn'
_chemical_formula_sum            'C18 H18 Ge Sn'
_chemical_formula_weight         425.60
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.001(3)
_cell_angle_beta                 65.482(3)
_cell_angle_gamma                73.427(3)
_cell_formula_units_Z            2
_cell_length_a                   9.793(2)
_cell_length_b                   9.800(2)
_cell_length_c                   10.422(2)
_cell_measurement_reflns_used    4546
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.20
_cell_volume                     857.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6689
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    3.195
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Ver. 2008/1'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.621
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                2710
_reflns_number_total             3030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900612s_si_001_2.cif
_cod_data_source_block           Ph3SnGeH3_LT_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        858.0(3)
_cod_database_code               4302585