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_4075647
_publ_section_title
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 1JWSnas a Solution State Predictor for Tungsten&#x2212;Tin Solid State
 Bond Length in Sterically Crowded Tungstenocene Stannyl Complexes
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_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         'C22 H20 Cl2 Sn W'
_chemical_formula_sum            'C22 H20 Cl2 Sn W'
_chemical_formula_weight         657.82
_chemical_melting_point          275.0(10)
_chemical_name_common
'chlorotungstenocene diphenylstannyl chloride'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-11-12T16:44:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7779(15)
_cell_length_b                   9.1602(9)
_cell_length_c                   14.0138(14)
_cell_measurement_reflns_used    7538
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     2025.4(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0749
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14633
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.57
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.175
_exptl_absorpt_correction_T_max  .8272
_exptl_absorpt_correction_T_min  .4504
_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
     0.08) reported in Scalepack output, since output does not include 
    real T_min and T_max values.
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_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             1240
_exptl_crystal_recrystallization_method 'CH2Cl2 at -80 degrees Celsius'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.193
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 1103 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.002(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                3742
_reflns_number_total             4608
_reflns_threshold_expression     >4\s(F)
_cod_data_source_file            om049006dsi20041214_032017.cif
_cod_data_source_block           Cp2WClSnClPh2_cmpd_2b
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '274-276' was changed to '275.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4075647