Structure of hexagonal V~3~S~4~ determined at three different temperatures
Bensch, W.; Koy, J.; Acta Crystallographica Section C 49 (1993) 1133–1135; doi:10.1107/S0108270192012368

data_2001607
_publ_section_title
;
 Structure of hexagonal V~3~S~4~ determined at three different
 temperatures
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1133
_journal_page_last               1135
_journal_paper_doi               10.1107/S0108270192012368
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'S4 V3'
_chemical_formula_weight         281.065
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.0990(10)
_cell_length_b                   9.0990(10)
_cell_length_c                   3.2970(8)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    100
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     236.39(7)
_diffrn_measurement_device       'STOE AEDII'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       5
_diffrn_reflns_number            1799
_diffrn_reflns_theta_max         32.5
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.153
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.949
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.33
_refine_diff_density_min         1.52
_refine_ls_extinction_coef       'x = 0.0028(6)'
_refine_ls_extinction_method     F*=F(1+0.002xF^2^/sin2\q)^-1/4^
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_number_parameters     16
_refine_ls_number_reflns         316
_refine_ls_R_factor_obs          0.0298
_refine_ls_shift/esd_max         <=0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0213
_reflns_number_observed          316
_reflns_number_total             329
_reflns_observed_criterion       F~o~>2\s(F~o~)
_cod_data_source_file            sh1019.cif
_cod_data_source_block           sh1019_structure_3_of_3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        236.39(8)
_cod_database_code               2001607