Cu~2~ZnSiS~4~
Rosmus, Kimberly A.; Aitken, Jennifer A.; Acta Crystallographica Section E 67 (2011) i28–; doi:10.1107/S1600536811008889

data_2229829
_publ_section_title
;
 Cu~2~ZnSiS~4~
;
_journal_coeditor_code           SI2337
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i28
_journal_paper_doi               10.1107/S1600536811008889
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Cu2 Zn Si S4'
_chemical_formula_moiety         'Cu2 S4 Si Zn'
_chemical_formula_sum            'Cu2 S4 Si Zn'
_chemical_formula_weight         348.78
_chemical_name_systematic
;
dicopper(I) zinc silicon tetrasulfide
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_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                   7.43740(10)
_cell_length_b                   6.40010(10)
_cell_length_c                   6.13940(10)
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.24
_cell_measurement_theta_min      3.18
_cell_volume                     292.236(8)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2010)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5153
_diffrn_reflns_theta_full        32.85
_diffrn_reflns_theta_max         32.85
_diffrn_reflns_theta_min         3.18
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         1078
_exptl_absorpt_coefficient_mu    12.769
_exptl_absorpt_correction_T_max  0.5001
_exptl_absorpt_correction_T_min  0.2897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.723
_refine_diff_density_min         -1.009
_refine_ls_abs_structure_details 'Flack (1983), <b>449 Friedel pairs</b>'
_refine_ls_abs_structure_Flack   0.020(10)
_refine_ls_extinction_coef       0.0250(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1078
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0067P)^2^+0.2702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                1023
_reflns_number_total             1078
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2337.cif
_cod_data_source_block           I
_cod_database_code               2229829
_cod_database_fobs_code          2229829