#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000462.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_4000462
_journal_name_full 'Chemistry of Materials'
_journal_year    2004
_chemical_formula_sum     'C6 K2 Mg2 N6 O3 S6'
_chemical_formula_weight          523.30
_symmetry_cell_setting            Hexagonal
_symmetry_space_group_name_H-M    'P ?'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 'y, x, z'
 '-y, -x, z+1/2'
 '-x+y, y, z+1/2'
 'x-y, -y, z'
 '-x, -x+y, z'
 'x, x-y, z+1/2'
 '-y, x-y, z'
 'y, -x+y, z+1/2'
 'x-y, x, z+1/2'
 '-x+y, -x, z'
_cell_length_a                    8.8525(11)
_cell_length_b                    8.8525(11)
_cell_length_c                    17.327(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      1175.9(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.478
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              520
_exptl_absorpt_coefficient_mu     1.004
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             905
_diffrn_reflns_av_R_equivalents   0.0609
_diffrn_reflns_av_sigmaI/netI     0.1666
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          2.35
_diffrn_reflns_theta_max          28.14
_reflns_number_total              554
_reflns_number_gt                 191
_reflns_threshold_expression      >2sigma(I)
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[\s^2^(Fo^2^)+(0.0011P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.3(2)
_refine_ls_number_reflns          554
_refine_ls_number_parameters      52
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.1035
_refine_ls_R_factor_gt            0.0389
_refine_ls_wR_factor_ref          0.0622
_refine_ls_wR_factor_gt           0.0595
_refine_ls_goodness_of_fit_ref    0.830
_refine_ls_restrained_S_all       0.829
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
K1 K 0.3333 0.6667 0.0511(3) 0.0750(11) Uani 1 3 d S . .
S1 S 0.4458(3) 0.4458(3) -0.0725(3) 0.0676(10) Uani 1 2 d S . .
S2 S 0.5022(6) 0.0000 0.1749(4) 0.0570(8) Uani 1 2 d S . .
Mg1 Mg 0.0000 0.0000 0.0946(4) 0.036(2) Uani 1 6 d S . .
Mg2 Mg 0.0000 0.0000 0.2693(3) 0.026(2) Uani 1 6 d S . .
O1 O 0.0000 -0.2172(10) 0.3333(5) 0.072(3) Uani 1 2 d S . .
N1 N 0.1983(11) 0.1983(11) 0.0286(5) 0.043(3) Uani 1 2 d S . .
N2 N 0.1899(10) 0.0000 0.1849(7) 0.033(2) Uani 1 2 d S . .
C1 C 0.2999(14) 0.2999(14) -0.0149(7) 0.040(4) Uani 1 2 d S . .
C2 C 0.3204(13) 0.0000 0.1799(9) 0.029(3) Uani 1 2 d S . .
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
K1 0.0719(12) 0.0719(12) 0.081(3) 0.000 0.000 0.0359(6)
S1 0.0607(15) 0.0607(15) 0.061(2) 0.018(3) 0.018(3) 0.015(2)
S2 0.0363(9) 0.0734(19) 0.074(2) 0.000 0.0036(16) 0.0367(10)
Mg1 0.038(3) 0.038(3) 0.033(5) 0.000 0.000 0.0189(15)
Mg2 0.024(3) 0.024(3) 0.029(5) 0.000 0.000 0.0119(13)
O1 0.076(6) 0.069(5) 0.071(8) 0.010(6) 0.000 0.038(3)
N1 0.031(4) 0.031(4) 0.048(9) 0.011(5) 0.011(5) 0.001(5)
N2 0.026(4) 0.028(5) 0.046(7) 0.000 0.006(6) 0.014(3)
C1 0.031(6) 0.031(6) 0.065(10) -0.015(7) -0.015(7) 0.019(6)
C2 0.029(5) 0.023(6) 0.032(8) 0.000 -0.002(8) 0.012(3)