 
data_new
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             lucabindiite
_chemical_melting_point           ?
_chemical_formula_moiety          'As4 Br0.3 Cl0.5 F0.2 K0.52 N0.48 O6'
_chemical_formula_sum             'As4 Br0.3 Cl0.5 F0.2 K0.52 N0.48 O6'
_chemical_formula_weight          470.23
 
_chemical_special_details
;
The non-integer number of atoms in the unit-cell is due to the occurrence 
of partially occupied sites and substitutional disorder.
;
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'As'  'As'   0.0499   2.0058
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br'  'Br'  -0.2901   2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K'  'K'   0.2009   0.2494
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            'Hexagonal'
_symmetry_space_group_name_H-M    'P 6/mmm'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x-y, x, z'
 '-y, x-y, z'
 '-x, -y, z'
 '-x+y, -x, z'
 'y, -x+y, z'
 '-y, -x, -z'
 'x-y, -y, -z'
 'x, x-y, -z'
 'y, x, -z'
 '-x+y, y, -z'
 '-x, -x+y, -z'
 '-x, -y, -z'
 '-x+y, -x, -z'
 'y, -x+y, -z'
 'x, y, -z'
 'x-y, x, -z'
 '-y, x-y, -z'
 'y, x, z'
 '-x+y, y, z'
 '-x, -x+y, z'
 '-y, -x, z'
 'x-y, -y, z'
 'x, x-y, z'
 
_cell_length_a                    5.2386(7)
_cell_length_b                    5.2386(7)
_cell_length_c                    9.014(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      214.23(6)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        platy
_exptl_crystal_colour             white
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.110
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     3.645
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              216
_exptl_absorpt_coefficient_mu     16.246
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.4136
_exptl_absorpt_correction_T_max   0.7454
_exptl_absorpt_process_details    'program SADABS (Sheldrick 2008)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            'Mo kappa alpha'
_diffrn_radiation_source          'fine-focus sealed X-ray tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker AXS X8 APEX2 CCD'
_diffrn_measurement_method        'integration of the spots (Apex program suite)'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             2733
_diffrn_reflns_av_R_equivalents   0.0998
_diffrn_reflns_av_sigmaI/netI     0.0392
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_k_max        5
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          2.26
_diffrn_reflns_theta_max          30.31
_reflns_number_total              174
_reflns_number_gt                 136
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'Apex program suite (Bruker 2003)'
_computing_cell_refinement        'Apex program suite (Bruker 2003)'
_computing_data_reduction          'SAINT-IRIX (Bruker 2003)'
_computing_structure_solution     'none'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_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^)+(0.0608P)^2^+1.0076P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    '.'
_refine_ls_hydrogen_treatment     'none'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          174
_refine_ls_number_parameters      13
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0617
_refine_ls_R_factor_gt            0.0384
_refine_ls_wR_factor_ref          0.1102
_refine_ls_wR_factor_gt           0.0969
_refine_ls_goodness_of_fit_ref    1.150
_refine_ls_restrained_S_all       1.150
_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
As1 As 0.3333 0.6667 0.20309(16) 0.0145(4) Uani 1 6 d S . .
O O 0.5000 0.0000 0.3106(10) 0.0192(16) Uani 1 4 d S . .
K K 0.0000 0.0000 0.5000 0.043(5) Uani 0.52(5) 24 d SP . .
N N 0.0000 0.0000 0.5000 0.043(5) Uani 0.48(5) 24 d SP . .
Br1 Br 0.0000 0.0000 0.0000 0.0366(16) Uani 0.30 24 d SP . .
Cl1 Cl 0.0000 0.0000 0.0000 0.0366(16) Uani 0.50 24 d SP . .
F1 F 0.0000 0.0000 0.0000 0.0366(16) Uani 0.20 24 d SP . .
 
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
As1 0.0078(4) 0.0078(4) 0.0278(8) 0.000 0.000 0.0039(2)
O 0.016(2) 0.007(3) 0.031(4) 0.000 0.000 0.0034(15)
K 0.041(5) 0.041(5) 0.047(9) 0.000 0.000 0.020(3)
N 0.041(5) 0.041(5) 0.047(9) 0.000 0.000 0.020(3)
Br1 0.0206(16) 0.0206(16) 0.069(5) 0.000 0.000 0.0103(8)
Cl1 0.0206(16) 0.0206(16) 0.069(5) 0.000 0.000 0.0103(8)
F1 0.0206(16) 0.0206(16) 0.069(5) 0.000 0.000 0.0103(8)
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
As1 O 1.796(5) 1_565 ?
As1 O 1.796(5) 3 ?
As1 O 1.796(5) 2 ?
O As1 1.796(5) 1_545 ?
O As1 1.796(5) 2_655 ?
O K 3.127(5) 1_655 ?
O K 3.127(5) . ?
K O 3.127(5) 14_666 ?
K O 3.127(5) 2_445 ?
K O 3.127(5) 15_566 ?
K O 3.127(5) 3_545 ?
K O 3.127(5) 13_656 ?
K O 3.127(5) 1_455 ?
K O 3.127(5) 2 ?
K O 3.127(5) 14_556 ?
K O 3.127(5) 13_556 ?
K O 3.127(5) 3 ?
K O 3.127(5) 15_556 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O As1 O 93.6(3) 1_565 3 ?
O As1 O 93.6(3) 1_565 2 ?
O As1 O 93.6(3) 3 2 ?
As1 O As1 114.7(5) 1_545 2_655 ?
As1 O K 107.13(6) 1_545 1_655 ?
As1 O K 107.13(6) 2_655 1_655 ?
As1 O K 107.13(6) 1_545 . ?
As1 O K 107.13(6) 2_655 . ?
K O K 113.8(3) 1_655 . ?
O K O 180.0 14_666 2_445 ?
O K O 49.53(8) 14_666 15_566 ?
O K O 130.47(8) 2_445 15_566 ?
O K O 130.47(8) 14_666 3_545 ?
O K O 49.53(8) 2_445 3_545 ?
O K O 180.0 15_566 3_545 ?
O K O 49.53(8) 14_666 13_656 ?
O K O 130.47(8) 2_445 13_656 ?
O K O 93.02(19) 15_566 13_656 ?
O K O 86.98(19) 3_545 13_656 ?
O K O 130.47(8) 14_666 1_455 ?
O K O 49.53(8) 2_445 1_455 ?
O K O 86.98(19) 15_566 1_455 ?
O K O 93.02(19) 3_545 1_455 ?
O K O 180.0 13_656 1_455 ?
O K O 66.2(3) 14_666 2 ?
O K O 113.8(3) 2_445 2 ?
O K O 86.98(19) 15_566 2 ?
O K O 93.02(19) 3_545 2 ?
O K O 86.98(19) 13_656 2 ?
O K O 93.02(19) 1_455 2 ?
O K O 113.8(3) 14_666 14_556 ?
O K O 66.2(3) 2_445 14_556 ?
O K O 93.02(19) 15_566 14_556 ?
O K O 86.98(19) 3_545 14_556 ?
O K O 93.02(19) 13_656 14_556 ?
O K O 86.98(19) 1_455 14_556 ?
O K O 180.0 2 14_556 ?
O K O 93.02(19) 14_666 13_556 ?
O K O 86.98(19) 2_445 13_556 ?
O K O 49.53(8) 15_566 13_556 ?
O K O 130.47(8) 3_545 13_556 ?
O K O 113.8(3) 13_656 13_556 ?
O K O 66.2(3) 1_455 13_556 ?
O K O 130.47(8) 2 13_556 ?
O K O 49.53(8) 14_556 13_556 ?
O K O 86.98(19) 14_666 . ?
O K O 93.02(19) 2_445 . ?
O K O 130.47(8) 15_566 . ?
O K O 49.53(8) 3_545 . ?
O K O 66.2(3) 13_656 . ?
O K O 113.8(3) 1_455 . ?
O K O 49.53(8) 2 . ?
O K O 130.47(8) 14_556 . ?
O K O 180.0 13_556 . ?
O K O 86.98(19) 14_666 3 ?
O K O 93.02(19) 2_445 3 ?
O K O 66.2(3) 15_566 3 ?
O K O 113.8(3) 3_545 3 ?
O K O 130.47(8) 13_656 3 ?
O K O 49.53(8) 1_455 3 ?
O K O 49.53(8) 2 3 ?
O K O 130.47(8) 14_556 3 ?
O K O 86.98(19) 13_556 3 ?
O K O 93.02(19) . 3 ?
O K O 93.02(19) 14_666 15_556 ?
O K O 86.98(19) 2_445 15_556 ?
O K O 113.8(3) 15_566 15_556 ?
O K O 66.2(3) 3_545 15_556 ?
O K O 49.53(8) 13_656 15_556 ?
O K O 130.47(8) 1_455 15_556 ?
O K O 130.47(8) 2 15_556 ?
O K O 49.53(8) 14_556 15_556 ?
O K O 93.02(19) 13_556 15_556 ?
O K O 86.98(19) . 15_556 ?
O K O 180.0 3 15_556 ?
 
_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              30.31
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    3.062
_refine_diff_density_min   -1.583
_refine_diff_density_rms    0.293
