1JWSnas a Solution State Predictor for Tungsten−Tin Solid State Bond Length in Sterically Crowded Tungstenocene Stannyl Complexes
Mobley, T. Andrew; Gandour, Rochelle; Gillis, Eric P.; Nti-Addae, Kwame; Palchaudhuri, Rahul; Rajbhandari, Presha; Tomson, Neil; Vargas, Angel; Zheng, Qi; Organometallics 24 (2005) 3897–; doi:10.1021/om049006d

data_4075646
_publ_section_title
;
 1JWSnas a Solution State Predictor for Tungsten&#x2212;Tin Solid State
 Bond Length in Sterically Crowded Tungstenocene Stannyl Complexes
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3897
_journal_paper_doi               10.1021/om049006d
_journal_volume                  24
_journal_year                    2005
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C18 H28 Cl2 Sn W'
_chemical_formula_structural     (C5H5)2WClSnCl(C4H9)2
_chemical_formula_sum            'C18 H28 Cl2 Sn W'
_chemical_formula_weight         617.84
_chemical_name_common
;
 chlorotungstenocene di-tert-butylstannyl chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-10-31T14:10:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.834(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0810(14)
_cell_length_b                   9.5502(10)
_cell_length_c                   15.2488(15)
_cell_measurement_reflns_used    8338
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1
_cell_volume                     1952.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL v5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL v5.1 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL v5.1 (Sheldrick, 1997)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       ' ?'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.019
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15457
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.18
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.436
_exptl_absorpt_correction_T_max  0.0998
_exptl_absorpt_correction_T_min  0.0166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        HKL Scalepack (Otwinowiski & Minor, 1997)
          Reported T_min and T_max are the scale factor range (after scaling by
     0.0075) reported in Scalepack output, since output does not include 
    real T_min and T_max values.
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.848
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00493(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0202P)^2^+2.8165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                4338
_reflns_number_total             4457
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            om049006dsi20041214_032017.cif
_cod_data_source_block           Cp2WClSntBu2Cl_cmpd_2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4075646