Synthesis and Structure of Group IV Distanna[2]metallocenophanes
Arnold, Thomas; Braunschweig, Holger; Damme, Alexander; Krummenacher, Ivo; Radacki, Krzysztof; Organometallics 33 (2014) 254–; doi:10.1021/om400993g

data_4082637
_publ_section_title
;
 Synthesis and Structure of Group IV Distanna[2]metallocenophanes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              254
_journal_paper_doi               10.1021/om400993g
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C26 H46 Sn2'
_chemical_formula_sum            'C26 H46 Sn2'
_chemical_formula_weight         596.01
_chemical_name_common
;
?
;
_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                95.114(2)
_cell_angle_beta                 102.769(2)
_cell_angle_gamma                112.225(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5002(14)
_cell_length_b                   10.9510(16)
_cell_length_c                   14.875(2)
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.26
_cell_volume                     1371.3(3)
_computing_cell_refinement       'Saint-NT v. 7.23'
_computing_data_collection       'Smart-NT v. 5.63'
_computing_data_reduction        'Saint-NT v. 7.23'
_computing_molecular_graphics    'XP in ShelxTL-97'
_computing_publication_material  'XP in ShelxTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator
'graphite''CCD area detector''phi and omega scans'_diffrn_measurement_device_type   'CCD area detector'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37333
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.4668468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs-2008/1 (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0187
_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^)+(0.0231P)^2^+0.4321P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                6239
_reflns_number_total             6892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400993g_si_001.cif
_cod_data_source_block           1
_cod_original_cell_volume        1371.4(3)
_cod_database_code               4082637