 
data_mauriziodiniite
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_mineral            'mauriziodiniite' 
_chemical_compound_source         'Torrecillas, Chile'
_chemical_formula_sum
 'As4 Cl0.05 I0.95 K0.03 N0.97 O6' 
_chemical_formula_weight          532.77

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'N'  'N'   0.0061   0.0033
 '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'
 'As'  'As'   0.0499   2.0058
 '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'
 'I'  'I'  -0.4742   1.8119
 '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'
 
_space_group_crystal_system       hexagonal
_space_group_IT_number            191
_space_group_name_H-M_alt         'P 6/m m m'
_space_group_name_Hall            '-P 6 2'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'y, x, z'
 '-x, -x+y, z'
 'x-y, -y, z'
 '-x, -y, z'
 'y, -x+y, z'
 'x-y, x, z'
 '-y, -x, z'
 'x, x-y, z'
 '-x+y, y, z'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-y, -x, -z'
 'x, x-y, -z'
 '-x+y, y, -z'
 'x, y, -z'
 '-y, x-y, -z'
 '-x+y, -x, -z'
 'y, x, -z'
 '-x, -x+y, -z'
 'x-y, -y, -z'
 
_cell_length_a                    5.289(2)
_cell_length_b                    5.289(2)
_cell_length_c                    9.317(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      225.68(18)
_cell_formula_units_Z             1
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     222
_cell_measurement_theta_min       9.93
_cell_measurement_theta_max       50.09
_exptl_crystal_density_diffrn     3.920          
_exptl_crystal_F_000              239
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.070
_exptl_crystal_size_min           0.015
_exptl_absorpt_coefficient_mu     17.947
_shelx_estimated_absorpt_T_min    0.267
_shelx_estimated_absorpt_T_max    0.775
_diffrn_measurement_device_type   'Rigaku R-axis RAPID II'
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_process_details    Higashi2001 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71075
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_radiation_monochromator   graphite 
_diffrn_reflns_number             1410
_diffrn_reflns_av_unetI/netI      0.0275
_diffrn_reflns_av_R_equivalents   0.0527
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -6
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          4.375
_diffrn_reflns_theta_max          27.269
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.993
_diffrn_measured_fraction_theta_full  0.991
_diffrn_reflns_Laue_measured_fraction_max    0.993
_diffrn_reflns_Laue_measured_fraction_full   0.991
_diffrn_reflns_point_group_measured_fraction_max   0.993
_diffrn_reflns_point_group_measured_fraction_full  0.991
_reflns_number_total              139
_reflns_number_gt                 135
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0730P)²+2.3342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          139
_refine_ls_number_parameters      13
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0446
_refine_ls_R_factor_gt            0.0441
_refine_ls_wR_factor_ref          0.1179
_refine_ls_wR_factor_gt           0.1173
_refine_ls_goodness_of_fit_ref    1.156
_refine_ls_restrained_S_all       1.156
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
N N 0.000000 0.000000 0.500000 0.039(7) Uani 0.9701 24 d S T P . .
K K 0.000000 0.000000 0.500000 0.039(7) Uani 0.03 24 d S T P . .
As As 0.333333 0.666667 0.78950(16) 0.0124(6) Uani 1 6 d S T P . .
O O 0.500000 0.000000 0.6859(9) 0.0148(16) Uani 1 4 d S T P . .
I I 0.000000 0.000000 0.000000 0.0207(8) Uani 0.953(15) 24 d S T P . .
Cl Cl 0.000000 0.000000 0.000000 0.0207(8) Uani 0.047(15) 24 d S T P . .
 
 
_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
N O 3.161(5) . ?
N O 3.161(5) 15_446 ?
N O 3.161(5) 3_665 ?
N O 3.161(5) 14_556 ?
N O 3.161(5) 2 ?
N O 3.161(5) 13_556 ?
N O 3.161(5) 15_556 ?
N O 3.161(5) 3 ?
N O 3.161(5) 14_566 ?
N O 3.161(5) 2_545 ?
N O 3.161(5) 13_656 ?
N O 3.161(5) 1_455 ?
As O 1.806(4) 2 ?
As O 1.806(4) 1_565 ?
As O 1.806(4) 3_665 ?
As I 3.6290(13) 1_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 N O 130.55(7) . 15_446 ?
O N O 49.45(7) . 3_665 ?
O N O 180.0(2) 15_446 3_665 ?
O N O 87.15(17) . 14_556 ?
O N O 49.45(7) 15_446 14_556 ?
O N O 130.55(8) 3_665 14_556 ?
O N O 92.85(17) . 2 ?
O N O 130.55(7) 15_446 2 ?
O N O 49.45(7) 3_665 2 ?
O N O 180.0(2) 14_556 2 ?
O N O 180.0 . 13_556 ?
O N O 49.45(7) 15_446 13_556 ?
O N O 130.55(8) 3_665 13_556 ?
O N O 92.85(17) 14_556 13_556 ?
O N O 87.15(17) 2 13_556 ?
O N O 87.15(17) . 15_556 ?
O N O 113.6(2) 15_446 15_556 ?
O N O 66.4(2) 3_665 15_556 ?
O N O 92.85(17) 14_556 15_556 ?
O N O 87.15(17) 2 15_556 ?
O N O 92.85(17) 13_556 15_556 ?
O N O 92.85(17) . 3 ?
O N O 66.4(2) 15_446 3 ?
O N O 113.6(2) 3_665 3 ?
O N O 87.15(17) 14_556 3 ?
O N O 92.85(17) 2 3 ?
O N O 87.15(17) 13_556 3 ?
O N O 180.0 15_556 3 ?
O N O 130.55(8) . 14_566 ?
O N O 92.85(17) 15_446 14_566 ?
O N O 87.15(17) 3_665 14_566 ?
O N O 113.6(2) 14_556 14_566 ?
O N O 66.4(2) 2 14_566 ?
O N O 49.45(7) 13_556 14_566 ?
O N O 49.45(7) 15_556 14_566 ?
O N O 130.55(7) 3 14_566 ?
O N O 49.45(7) . 2_545 ?
O N O 87.15(17) 15_446 2_545 ?
O N O 92.85(17) 3_665 2_545 ?
O N O 66.4(2) 14_556 2_545 ?
O N O 113.6(2) 2 2_545 ?
O N O 130.55(8) 13_556 2_545 ?
O N O 130.55(7) 15_556 2_545 ?
O N O 49.45(7) 3 2_545 ?
O N O 180.0 14_566 2_545 ?
O N O 66.4(2) . 13_656 ?
O N O 92.85(17) 15_446 13_656 ?
O N O 87.15(17) 3_665 13_656 ?
O N O 49.45(7) 14_556 13_656 ?
O N O 130.55(8) 2 13_656 ?
O N O 113.6(2) 13_556 13_656 ?
O N O 49.45(7) 15_556 13_656 ?
O N O 130.55(7) 3 13_656 ?
O N O 92.85(17) 14_566 13_656 ?
O N O 87.15(17) 2_545 13_656 ?
O N O 113.6(2) . 1_455 ?
O N O 87.15(17) 15_446 1_455 ?
O N O 92.85(17) 3_665 1_455 ?
O N O 130.55(8) 14_556 1_455 ?
O N O 49.45(8) 2 1_455 ?
O N O 66.4(2) 13_556 1_455 ?
O N O 130.55(7) 15_556 1_455 ?
O N O 49.45(7) 3 1_455 ?
O N O 87.15(17) 14_566 1_455 ?
O N O 92.85(17) 2_545 1_455 ?
O N O 180.0 13_656 1_455 ?
O As O 94.1(3) 2 1_565 ?
O As O 94.1(3) 2 3_665 ?
O As O 94.1(3) 1_565 3_665 ?
O As I 86.18(15) 2 1_556 ?
O As I 179.6(2) 1_565 1_556 ?
O As I 86.18(15) 3_665 1_556 ?
O As N 47.89(11) 2 1_565 ?
O As N 47.89(11) 1_565 1_565 ?
O As N 106.2(2) 3_665 1_565 ?
I As N 132.307(10) 1_556 1_565 ?
O As N 47.89(11) 2 . ?
O As N 106.2(2) 1_565 . ?
O As N 47.89(11) 3_665 . ?
I As N 74.17(2) 1_556 . ?
N As N 80.94(3) 1_565 . ?
O As N 106.2(2) 2 1_665 ?
O As N 47.89(11) 1_565 1_665 ?
O As N 47.89(11) 3_665 1_665 ?
I As N 132.307(10) 1_556 1_665 ?
N As N 80.94(3) 1_565 1_665 ?
N As N 80.94(3) . 1_665 ?
As O As 115.4(4) 4 1_545 ?
As O N 107.03(5) 4 . ?
As O N 107.03(5) 1_545 . ?
As O N 107.03(5) 4 1_655 ?
As O N 107.03(5) 1_545 1_655 ?
N O N 113.6(2) . 1_655 ?
N I N 180.0 1_554 . ?
 
_refine_diff_density_max    2.846
_refine_diff_density_min   -0.924
_refine_diff_density_rms    0.375



