Trirubidium Tetrathioniobate
Krause, Oliver; Näther, Christian; Jeß, Inke; Bensch, Wolfgang; Acta Crystallographica Section C 54 (1998) 902–904; doi:10.1107/S0108270198001723

data_2007484
_publ_section_title
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 Trirubidium Tetrathioniobate
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              902
_journal_page_last               904
_journal_paper_doi               10.1107/S0108270198001723
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Rb3 Nb S4'
_chemical_formula_moiety         'Nb Rb3 S4'
_chemical_formula_sum            'Nb Rb3 S4'
_chemical_formula_weight         477.56
_chemical_name_common            'Trirubidium niobium tetrasulfide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.627(2)
_cell_length_b                   11.119(2)
_cell_length_c                   9.562(2)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      15
_cell_volume                     1023.5(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Siemens 1990)'
_computing_publication_material  'CIFTAB in SHELXL93'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE AED-II four-circle diffractometer'
_diffrn_measurement_method       \w-\q
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1737
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    16.085
_exptl_absorpt_correction_T_max  0.331
_exptl_absorpt_correction_T_min  0.190
_exptl_absorpt_correction_type
'empirical via \y scans (XEMP in SHELXTL/PC; Siemens, 1991)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.099
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.531
_refine_diff_density_min         -0.658
_refine_ls_extinction_coef       0.0238(9)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_obs          .0292
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0349P)^2^+3.2812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0748
_refine_ls_wR_factor_obs         .0677
_reflns_number_observed          917
_reflns_number_total             1187
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1159.cif
_cod_data_source_block           ok16
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0349P)^2^+3.2812P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0349P)^2^+3.2812P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007484