Reactivity of a C,N-Chelated Stannoxane†
Padělková, Zdeňka; Vaňkátová, Hana; Císařová, Ivana; Nechaev, Mikhail S.; Zevaco, Thomas A.; Walter, Olaf; Růžička, Aleš; Organometallics 28 (2009) 2629–; doi:10.1021/om801037b

data_4068693
_publ_section_title
;
 Reactivity of a C,N-Chelated Stannoxane&#x2020;
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2629
_journal_paper_doi               10.1021/om801037b
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C54 H54 N2 O2 Si2 Sn'
_chemical_formula_sum            'C54 H54 N2 O2 Si2 Sn'
_chemical_formula_weight         937.88
_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                104.231(6)
_cell_angle_beta                 90.922(8)
_cell_angle_gamma                95.977(8)
_cell_formula_units_Z            4
_cell_length_a                   10.6860(13)
_cell_length_b                   21.286(2)
_cell_length_c                   21.891(2)
_cell_measurement_reflns_used    71820
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     4795.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1060
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            71758
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colurless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.381
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.628
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         19340
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0158P)^2^+6.4685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                13010
_reflns_number_total             19340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801037b_si_001.cif
_cod_data_source_block           2d
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068693