Samarium chloride sulfide thiosilicate, Sm~3~ClS~2~[SiS~4~]
Hatscher, Stephan T.; Urland, Werner; Acta Crystallographica Section E 58 (2002) i124–i126; doi:10.1107/S1600536802021694

data_2201258
_publ_section_title
;
 Samarium chloride sulfide thiosilicate, Sm~3~ClS~2~[SiS~4~]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i124
_journal_page_last               i126
_journal_paper_doi               10.1107/S1600536802021694
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Sm3 Cl1 S2 (Si S4)'
_chemical_formula_structural     'Sm3 Cl1 S2 (Si S4)'
_chemical_formula_sum            'Cl S6 Si Sm3'
_chemical_formula_weight         706.95
_chemical_name_common            'samarium chloride thiosilicate'
_chemical_name_systematic
;
samarium chloride ortho-thiosilicate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.300(2)
_cell_length_b                   10.290(2)
_cell_length_c                   16.061(3)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.1
_cell_measurement_theta_min      5.1
_cell_volume                     2032.8(6)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '240 exposures, \D \f 1.2 \%'
_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  0.1070
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32851
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    18.646
_exptl_absorpt_correction_T_max  0.13
_exptl_absorpt_correction_T_min  0.03
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.467
_refine_ls_extinction_coef       0.00138(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0111P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0384
_reflns_number_gt                2041
_reflns_number_total             2446
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6070.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not
given.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 
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_cod_original_cell_volume        2032.8(7)
_cod_original_formula_sum        'Cl1 S6 Si1 Sm3'
_cod_database_code               2201258
_cod_database_fobs_code          2201258