Rubidium Indium Antimonide, Rb~2~In~2~Sb~3~
Gourdon, O.; Boucher, F.; Gareh, J.; Evain, M.; O'Connor, C.; Jin-Seung, J.; Acta Crystallographica Section C 52 (1996) 2963–2964; doi:10.1107/S0108270196010104

data_2005745
_publ_contact_author
;
      Michel Evain
      Laboratoire de Chimie des Solides
      IMN
      UMR CNRS 110
      Universit\'e de Nantes
      2 Rue de la Houssini\`ere
      44072 Nantes
      France
;
_publ_section_title
;
 Rubidium Indium Antimonide, Rb~2~In~2~Sb~3~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2963
_journal_page_last               2964
_journal_paper_doi               10.1107/S0108270196010104
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'Rb2 In2 Sb3'
_chemical_formula_sum            'In2 Rb2 Sb3'
_chemical_formula_weight         765.83
_chemical_name_common            'Rubidium Indium Antimonide'
_chemical_name_systematic
;
Dirubidium phyllo-triantimonododiindate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.598(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.555(2)
_cell_length_b                   7.5692(6)
_cell_length_c                   17.362(7)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.5
_cell_measurement_theta_min      1.8
_cell_volume                     2044.1(9)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'Siemens P4 diffractometer software'
_computing_data_reduction        XSCANS
_computing_structure_refinement  'SHELXTL/PC (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 4-circle diffractometer'
_diffrn_measurement_method       'Bisecting omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.1542
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10021
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.538
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_type   Numeric
_exptl_crystal_colour            'dark grey metallic'
_exptl_crystal_density_diffrn    4.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.679
_refine_diff_density_min         -1.625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.699
_refine_ls_goodness_of_fit_obs   0.874
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         8167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.699
_refine_ls_restrained_S_obs      0.874
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_obs          0.0388
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0093P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0732
_refine_ls_wR_factor_obs         0.0637
_reflns_number_observed          3996
_reflns_number_total             8167
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1152.cif
_cod_data_source_block           rbinsb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0093P)^2^] 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^)+(0.0093P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2044.0(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005745