β-Rubidium antimonide, Rb~4~Sb~4~
Hirschle, Christian; Emmerling, Franziska; Röhr, Caroline; Acta Crystallographica Section C 57 (2001) 501–502; doi:10.1107/S0108270101002451

data_2011948
_publ_section_title
;
 \b-Rubidium antimonide, Rb~4~Sb~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              501
_journal_page_last               502
_journal_paper_doi               10.1107/S0108270101002451
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'Rb Sb'
_chemical_formula_weight         207.22
_chemical_name_systematic
;
                                  Rubidium antimonide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.28(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3566(8)
_cell_length_b                   7.1341(9)
_cell_length_c                   13.7930(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      12.3
_cell_volume                     659.86(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics
;
ORTEP (Johnson, 1968) and DRAWxtl (Finger & Kroeker, 1999)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\Q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0478
_diffrn_reflns_av_sigmaI/netI    .0971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1863
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.696
_exptl_absorpt_correction_T_max  .163
_exptl_absorpt_correction_T_min  .051
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            dark_metallic
_exptl_crystal_density_diffrn    4.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.970
_refine_diff_density_min         -3.011
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          .1238
_refine_ls_R_factor_gt           .0481
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1270
_reflns_number_total             1740
_cod_data_source_file            br1316.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2023-03-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Rb4 Sb4'
_cod_original_formula_weight         828.88
_cod_original_formula_moiety         'Rb4 Sb4'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        659.86(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011948
_cod_database_fobs_code          2011948