Coordination Chemistry of N-Heterocyclic Stannylenes: A Combined Synthetic and Mössbauer Spectroscopy Study
Stephen M. Mansell; Rolfe H. Herber; Israel Nowik; Douglas H. Ross; Christopher A. Russell; Duncan F. Wass; Inorganic Chemistry 50 (2011) 2252–2263; doi:10.1021/ic101920x

data_4324598
_publ_contact_author
; 
    Dr. Chris Russell 
    School of Chemistry
    University of Bristol
    Cantock's Close
    BS8 1TS Bristol
    UK
;
_publ_contact_author_email
;
Chris.Russell@bristol.ac.uk
;
_publ_contact_author_fax         '0117 9290509'
_publ_contact_author_phone       '0117 9287655'
_publ_section_title
;
 Coordination Chemistry of N-Heterocyclic Stannylenes: A Combined
 Synthetic and M\"ossbauer Spectroscopy Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2252
_journal_page_last               2263
_journal_paper_doi               10.1021/ic101920x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C34 H38 Fe2 N2 O8 Sn'
_chemical_formula_sum            'C34 H38 Fe2 N2 O8 Sn'
_chemical_formula_weight         833.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 112.1130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7677(3)
_cell_length_b                   18.7855(6)
_cell_length_c                   10.3823(3)
_cell_measurement_reflns_used    16878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3485
_cell_measurement_theta_min      2.2505
_cell_volume                     1764.93(9)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega and phi 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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27016
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       Block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.629
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.629
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0858P)^2^+6.9525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                3848
_reflns_number_total             4176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101920x_si_001_3.cif
_cod_data_source_block           4
_cod_database_code               4324598