Synthesis and Characterization of Sn(η5-C5Me5)Cl and Sn{η5-C5Me4(SiMe2But)}Cl
Constantine, Steven P.; De Lima, Geraldo M.; Hitchcock, Peter B.; Keates, Julian M.; Lawless, Gerard A.; Marziano, Ivan; Organometallics 16 (1997) 793–; doi:10.1021/om9608059

data_4078354
_publ_section_title
;
 Synthesis and Characterization of Sn(\h5-C5Me5)Cl and
 Sn{\h5-C5Me4(SiMe2But)}Cl
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              793
_journal_paper_doi               10.1021/om9608059
_journal_volume                  16
_journal_year                    1997
_chemical_formula_sum            'C23.5 H34 Cl2 Sn2'
_chemical_formula_weight         624.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                77.34
_cell_angle_beta                 75.98(3)
_cell_angle_gamma                75.61
_cell_formula_units_Z            2
_cell_length_a                   10.029(3)
_cell_length_b                   11.577(5)
_cell_length_c                   11.838(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1273.1(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6142
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.179
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.967
_refine_ls_goodness_of_fit_obs   0.981
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         6142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_restrained_S_obs      0.981
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_obs          0.0285
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+1.9715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0722
_refine_ls_wR_factor_obs         0.0679
_reflns_number_observed          5321
_reflns_number_total             6142
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om793.cif
_cod_data_source_block           jun696
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+1.9715P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+1.9715P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C23.50 H34 Cl2 Sn2'
_cod_database_code               4078354