Dicyclopentadienyl Complexes of Samarium(III): [Sm(η^5^-C~5~H~4~SiMe~3~)~2~(μ-Cl)]~2~
Marie-Rose Spirlet; Jean Goffart; Acta Crystallographica Section C 54 (1998) 1624–1626; doi:10.1107/S0108270198008300

data_2007847
_publ_section_title
;
 Dicyclopentadienyl Complexes of Samarium(III):
 [Sm(\h^5^-C~5~H~4~SiMe~3~)~2~(\m-Cl)]~2~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1624
_journal_page_last               1626
_journal_paper_doi               10.1107/S0108270198008300
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Sm Cl2 (C8 H13 Si)4]'
_chemical_formula_moiety         'C32 H52 Cl2 Si4 Sm2'
_chemical_formula_sum            'C32 H52 Cl2 Si4 Sm2'
_chemical_formula_weight         920.70
_chemical_name_systematic
;
 bis(mu)~2~-chloro)-bis(\h-5]-trimethylsilyl-cyclopentadienyl)samarium(iii))
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.37(3)
_cell_angle_beta                 76.86(3)
_cell_angle_gamma                88.74(3)
_cell_formula_units_Z            2
_cell_length_a                   8.736(2)
_cell_length_b                   9.909(2)
_cell_length_c                   12.705(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      7.0
_cell_volume                     1007.0(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1991)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens R3m/V-4'
_diffrn_measurement_method       2\q/\q
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6028
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.315
_exptl_absorpt_correction_T_max  0.283
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    3.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.65
_refine_ls_goodness_of_fit_obs   2.64
_refine_ls_hydrogen_treatment
'H-atom parameters constrained to parent atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         5017
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_obs          0.0613
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0673
_refine_ls_wR_factor_obs         0.0673
_reflns_number_gt                4968
_reflns_number_total             5675
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os1010.cif
_cod_data_source_block           smcp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo)]' 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)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1007.0(4)
_cod_original_formula_sum        'C32 H52 Cl2 Si4 Sm2 '
_cod_database_code               2007847