Monoclinic Cu~2~Se~3~Sn
Gulay, L. D.; Daszkiewicz, M.; Ostapyuk, T. A.; Klymovych, O. S.; Zmiy, O. F.; Acta Crystallographica Section C 66 (2010) i58–i60; doi:10.1107/S0108270110014034

data_2017655
_publ_section_title
;
 Monoclinic Cu~2~Se~3~Sn
;
_journal_coeditor_code           SQ3242
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i58
_journal_page_last               i60
_journal_paper_doi               10.1107/S0108270110014034
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Cu2 Se3 Sn1'
_chemical_formula_moiety         'Cu2 Se3 Sn1'
_chemical_formula_sum            'Cu2 Se3 Sn'
_chemical_formula_weight         482.65
_chemical_name_systematic        'dicopper(I) triselenostannate(IV)'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   6.9612(14)
_cell_length_b                   12.043(2)
_cell_length_c                   26.481(5)
_cell_measurement_reflns_used    2338
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.38
_cell_volume                     2211.7(7)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area-detector'
_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  0.0946
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12585
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    31.687
_exptl_absorpt_correction_T_max  0.212
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlisRED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    5.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.870
_refine_diff_density_min         -1.144
_refine_ls_abs_structure_details 'Flack (1983), with 2258 Friedel pairs'
_refine_ls_abs_structure_Flack   0.078(15)
_refine_ls_extinction_coef       0.000684(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4780
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.760
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                2338
_reflns_number_total             4780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3242.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Adding the _chemical_formula_sum data item after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        2211.7(8)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2017655
_cod_database_fobs_code          2017655