Bent and planar molecules in polymorphs of the tricyclic carbon sulfide C6S8
Beck, Johannes; Weber, Johannes; Mukhopadhyay, Atashi Basu; Dolg, Michael; New Journal of Chemistry 29 (2005) 465–; doi:10.1039/b402881c

data_7052404
_publ_section_title
;
 Bent and planar molecules in polymorphs of the tricyclic carbon
 sulfide C6S8
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              465
_journal_paper_doi               10.1039/b402881c
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C6 S8'
_chemical_formula_weight         164.27
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9524(8)
_cell_length_b                   11.9524(8)
_cell_length_c                   7.6116(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1087.39(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2827
_diffrn_reflns_theta_full        55.12
_diffrn_reflns_theta_max         55.12
_diffrn_reflns_theta_min         5.23
_exptl_absorpt_coefficient_mu    14.824
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.88
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                571
_reflns_number_total             681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402881c.txt
_cod_data_source_block           beta-C6S8
_cod_original_sg_symbol_H-M      'P -421c'
_cod_database_code               7052404