Pirquitasite, Ag~2~ZnSnS~4~
Schumer, Benjamin N.; Downs, Robert T.; Domanik, Kenneth J.; Andrade, Marcelo B.; Origlieri, Marcus J.; Acta Crystallographica Section E 69 (2013) i8–i9; doi:10.1107/S1600536813001013

data_2237277
_publ_section_title
;
 Pirquitasite, Ag~2~ZnSnS~4~
;
_journal_coeditor_code           BR2219
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i8
_journal_page_last               i9
_journal_paper_doi               10.1107/S1600536813001013
_journal_volume                  69
_journal_year                    2013
_chemical_compound_source        'Pirquitas, Jujuy Province, Argentina'
_chemical_formula_iupac
'(Ag1.87 Cu0.13) (Zn0.61 Fe0.36 Cd0.03) Sn S4'
_chemical_formula_structural     'Ag1.87 Cu0.13 Zn0.61 Fe0.36 Cd.03 Sn S4'
_chemical_formula_sum            'Ag1.87 Cd0.03 Cu0.13 Fe0.36 S4 Sn Zn0.61'
_chemical_formula_weight         520.26
_chemical_name_common            Pirquitasite
_chemical_name_mineral           Pirquitasite
_chemical_name_systematic
;
Disilver zinc tin tetrasulfide
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7757(12)
_cell_length_b                   5.7757(12)
_cell_length_c                   10.870(2)
_cell_measurement_reflns_used    527
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.27
_cell_measurement_theta_min      6.25
_cell_volume                     362.61(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XtalDraw (Downs & Hall-Wallace, 2003)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1312
_diffrn_reflns_theta_full        32.02
_diffrn_reflns_theta_max         32.02
_diffrn_reflns_theta_min         3.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.575
_exptl_absorpt_correction_T_max  0.6332
_exptl_absorpt_correction_T_min  0.5720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2005)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.868
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.91(6)
_refine_ls_extinction_coef       0.0061(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         575
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0272P)^2^+2.1498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                570
_reflns_number_total             575
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            br2219.cif
_cod_data_source_block           I
_cod_original_cell_volume        362.60(13)
_cod_original_formula_sum        'Ag1.87 Cd.03 Cu0.13 Fe0.36 S4 Sn Zn0.61'
_cod_database_code               2237277
_cod_database_fobs_code          2237277
_database_code_amcsd             0019767