Crystal Growth of the Quasi-2D Quarternary Compound Ag Cr P2 S6 by Chemical Vapor Transport
Selter, Sebastian; Shemerliuk, Yuliia; Buechner, Bernd; Aswartham, Saicharan; Crystals 11 (2021) 500–; doi:10.3390/cryst11050500

data_3000295
_publ_section_title
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 Crystal Growth of the Quasi-2D Quarternary Compound Ag Cr P2 S6 by
 Chemical Vapor Transport
;
_journal_name_full
;
Crystals
;
_journal_page_first              500
_journal_paper_doi               10.3390/cryst11050500
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration .
_chemical_formula_analytical     'Ag1.03(2) Cr1.06(2) P2.03(2) S5.88(1)'
_chemical_formula_structural     'Ag1 Cr1 P2 S6'
_chemical_formula_sum            'Ag Cr P2 S6'
_chemical_formula_weight         414.2
_chemical_name_common            'Silver chromium diphosphorus hexasulfide'
_chemical_name_systematic        'Silver chromium diphosphorus hexasulfide'
_space_group_IT_number           13
_space_group_name_Hall           '-P 2ya'
_space_group_name_H-M_alt        'P 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.0425(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.88318(13)
_cell_length_b                   10.6214(2)
_cell_length_c                   6.7450(3)
_cell_measurement_temperature    293
_cell_volume                     405.07(2)
_diffrn_ambient_temperature      293
_diffrn_detector                 'one-dimensional silicon strip detector'
_diffrn_detector_type            'MYTHEN 1K'
_diffrn_measurement_device       'two-circle transmission diffractometer'
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54059
_exptl_absorpt_coefficient_mu    48.464
_exptl_crystal_density_diffrn    3.3957
_exptl_crystal_F_000             0
_pd_char_colour                  dark_gray
_pd_instr_location
'STOE STADI P Cu K\a~1~ diffractometer, IFW Dresden, Dresden (Germany)'
_pd_meas_2theta_range_inc        0.03
_pd_meas_2theta_range_max        120.130
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        3672
_pd_proc_2theta_range_inc        0.03
_pd_proc_2theta_range_max        120.13
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function  '12 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0208
_pd_proc_ls_prof_wR_expected     0.0146
_pd_proc_ls_prof_wR_factor       0.0311
_refine_ls_goodness_of_fit_all   2.13
_refine_ls_number_constraints    0
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.0496
_refine_ls_shift/su_mean         0.0131
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0569
_refine_ls_wR_factor_gt          0.0567
_cod_data_source_file            AgCrP2S6_Rietveld_Selter.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_journal_paper_doi' value
'https://doi.org/10.3390/cryst11050500' was changed to
'10.3390/cryst11050500'.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 

 Releasing structure 3000295 into public domain as published material.
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_cod_original_formula_sum        'Ag1 Cr1 P2 S6'
_cod_database_code               3000295