#------------------------------------------------------------------------------
#$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100919.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100919
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 O S'
_chemical_formula_weight         18.0218
_chemical_melting_point          ?
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'p 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                120.000(10)
_cell_formula_units_Z            6
_cell_length_a                   8.530(10)
_cell_length_b                   8.530(10)
_cell_length_c                   20.370(10)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1284(3)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            92
_diffrn_reflns_theta_full        ?
_diffrn_reflns_theta_max         28.96
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    .56
_exptl_crystal_density_meas      1.234
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_refine_diff_density_max         .182
_refine_diff_density_min         -.182
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       5782(1247)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   .801
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_parameters     16
_refine_ls_number_reflns         81
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          2.032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     ?
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .061
_reflns_Friedel_coverage         0
_reflns_number_gt                81
_reflns_number_total             92
_reflns_threshold_expression     'F    >  .00 sig(F   )'
_cod_original_formula_sum        'C.5 O.25 S.25'
_cod_database_code               1100919
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,1/2+z
-y,-x,5/6-z
+y,+x,1/3-z
+x-y,-y,-z
-x+y,+y,1/2-z
+x,+x-y,1/6-z
-x,-x+y,2/3-z
-y,+x-y,1/3+z
+y,-x+y,5/6+z
+x-y,+x,1/6+z
-x+y,-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S .2013(4) .7987(4) .91667 .030(6) Uani ? ? 1.00000 ? ?
O .501(2) .501(2) .66667 .082(14) Uani ? ? 1.00000 ? ?
C1 .492(3) .098(3) .0379(11) .03170 Uani ? ? .97(5) ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S ? 0 6 .319 .557 'Int Tab Vol III p202 Tab. 3.3.1a'
O ? 0 6 .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1'
C ? 0 12 .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1'