New insights into the structure, chemistry, and properties of Cu4SnS4
Choudhury, Amitava; Mohapatra, Sudip; Yaghoobnejad Asl, Hooman; Lee, Seng Huat; Hor, Yew San; Medvedeva, Julia E.; McClane, Devon L.; Hilmas, Gregory E.; McGuire, Michael A.; May, Andrew F.; Wang, Hsin; Dash, Shreeram; Welton, Aaron; Boolchand, Punit; Devlin, Kasey P.; Aitken, Jennifer; Herbst-Irmer, Regine; Petříček, Váčlav; Journal of Solid State Chemistry 253 (2017) 192–201; doi:10.1016/j.jssc.2017.05.033

data_1560400
_publ_section_title
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 New insights into the structure, chemistry, and properties of Cu4SnS4
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              192
_journal_page_last               201
_journal_paper_doi               10.1016/j.jssc.2017.05.033
_journal_volume                  253
_journal_year                    2017
_chemical_formula_moiety         'Cu4 S4 Sn'
_chemical_formula_sum            'Cu4 S4 Sn'
_chemical_formula_weight         501.09
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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   none
_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                   13.5667(18)
_cell_length_b                   7.6891(10)
_cell_length_c                   6.4169(9)
_cell_measurement_reflns_used    4661
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.51
_cell_volume                     669.38(16)
_computing_cell_refinement       'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_data_collection       'Bruker SMART V5.631 (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart-Apex CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7819
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    17.304
_exptl_absorpt_correction_T_max  0.7235
_exptl_absorpt_correction_T_min  0.1811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    4.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       broken
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         893
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0298P)^2^+7.6691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                821
_reflns_number_total             893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-253-192.cif
_cod_data_source_block           test
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1560400