#------------------------------------------------------------------------------
#$Date: 2023-04-10 22:38:45 +0200 (Mon 10 de Apr de 2023) $
#$Revision: 282548 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/77/2217766.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2217766
loop_
_publ_author_name
'Bindi, Luca'
'Catelani, Tiziano'
'Chelazzi, Laura'
'Bonazzi, Paola'
_publ_section_title
;
 Reinvestigation of the crystal structure of lautite, CuAsS
;
_journal_coeditor_code           FI2059
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i22
_journal_page_last               i22
_journal_paper_doi               10.1107/S1600536808004492
_journal_volume                  64
_journal_year                    2008
_chemical_compound_source        'Marienberg, Saxony, Germany'
_chemical_formula_iupac          'As Cu S'
_chemical_formula_moiety         'As Cu S'
_chemical_formula_sum            'As Cu S'
_chemical_formula_weight         170.54
_chemical_name_common            lautite
_chemical_name_mineral           Lautite
_chemical_name_systematic
;
copper arsenic sulfide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   noref
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.347(4)
_cell_length_b                   3.7533(7)
_cell_length_c                   5.4530(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      12.5
_cell_volume                     232.24(10)
_computing_cell_refinement       'XSCANS (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS (Bruker, 1997)'
_computing_molecular_graphics    'Xtaldraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_database_code_amcsd             0010484
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3824
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         3.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    23.996
_exptl_absorpt_correction_T_max  0.150
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max
'1.278 at 0.0736 0.2500 0.3457 (0.68 \%A from As)'
_refine_diff_density_min
'-1.069 at 0.0052 0.0883 0.4402 (0.78 \%A from As)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0458
_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/[σ²(Fo²)+(0.0856P)²+1.9844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                483
_reflns_number_total             574
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fi2059.cif
_cod_data_source_block           I
_cod_database_code               2217766
_cod_database_fobs_code          2217766
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_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_refinement_flags
_atom_site_occupancy
Cu Cu 0.17454(7) 0.2500 0.06264(18) 0.0165(2) Uani d S 1
As As 0.01373(5) 0.2500 0.35177(11) 0.00894(18) Uani d S 1
S S 0.16576(12) 0.7500 0.8196(3) 0.0100(3) Uani d S 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.0171(3) 0.0168(4) 0.0157(4) 0.000 -0.0015(3) 0.000
As 0.0105(3) 0.0084(3) 0.0080(3) 0.000 0.00083(17) 0.000
S 0.0108(5) 0.0114(5) 0.0079(5) 0.000 -0.0005(4) 0.000
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
S Cu S 2_564 1_544 112.76(3)
S Cu S 2_564 1_554 112.76(3)
S Cu S 1_544 1_554 109.39(7)
S Cu As 2_564 . 101.46(5)
S Cu As 1_544 . 110.12(4)
S Cu As 1_554 . 110.12(4)
S As Cu 5_566 . 114.52(5)
S As As 5_566 5_566 99.01(4)
Cu As As . 5_566 121.19(3)
S As As 5_566 5_556 99.01(4)
Cu As As . 5_556 121.19(3)
As As As 5_566 5_556 97.48(4)
As S Cu 5_566 2_565 117.64(7)
As S Cu 5_566 1_566 106.24(5)
Cu S Cu 2_565 1_566 108.56(4)
As S Cu 5_566 1_556 106.24(5)
Cu S Cu 2_565 1_556 108.56(4)
Cu S Cu 1_566 1_556 109.39(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu S 2_564 2.2908(16)
Cu S 1_544 2.2996(10)
Cu S 1_554 2.2996(10)
Cu As . 2.4114(11)
As S 5_566 2.2408(16)
As As 5_566 2.4965(8)
As As 5_556 2.4965(8)
S As 5_566 2.2408(16)
S Cu 2_565 2.2908(16)
S Cu 1_566 2.2996(10)
S Cu 1_556 2.2996(10)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010484
