C17H10S5
Underhill, Allan E.; Coles, Simon J.; Hursthouse, Michael B.; Crystal Structure Report Archive  (1996) 763–; doi:

data_1519169
_publ_section_title
;
 C17H10S5
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              763
_journal_year                    1996
_chemical_formula_sum            'C17 H10 S5'
_chemical_formula_weight         374.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.978(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6453(15)
_cell_length_b                   5.8392(7)
_cell_length_c                   19.602(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1650.9(3)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.1901
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5864
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.693
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.859
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_obs          0.0424
_refine_ls_shift/esd_max         -0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0922
_refine_ls_wR_factor_obs         0.0882
_reflns_number_observed          1493
_reflns_number_total             2345
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-763.cif
_cod_data_source_block           s92
_cod_depositor_comments
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Citation :
Underhill, Allan E. and Coles, Simon J. and Hursthouse, Michael B. (1996) 
University of Southampton, Crystal Structure Report Archive. 

More at:
http://ecrystals.chem.soton.ac.uk/763/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1519169