Reinvestigation of the crystal structure of lautite, CuAsS
Bindi, Luca; Catelani, Tiziano; Chelazzi, Laura; Bonazzi, Paola; Acta Crystallographica Section E 64 (2008) i22–i22; doi:10.1107/S1600536808004492

data_2217766
_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       \w
_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 <i>et al.</i>,  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/[\s^2^(Fo^2^)+(0.0856P)^2^+1.9844P] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            fi2059.cif
_cod_data_source_block           I
_cod_database_code               2217766
_cod_database_fobs_code          2217766