A New Rare-Earth Indium Antimonide, (RE)In1-xSb2 (RE = La-Nd), Featuring In Zigzag Chains and Sb Square Nets
Michael J. Ferguson; Robert E. Ellenwood; Arthur Mar; Inorganic Chemistry 38 (1999) 4503–4509; doi:10.1021/ic9905244

data_4322288
_publ_section_title
;
 A New Rare-Earth Indium Antimonide, (RE)In1-xSb2 (RE = La-Nd), Featuring
 In Zigzag Chains and Sb Square Nets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4503
_journal_page_last               4509
_journal_paper_doi               10.1021/ic9905244
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         LaIn0.8Sb2
_chemical_formula_sum            'In0.8 La Sb2'
_chemical_formula_weight         474.27
_chemical_melting_point          ?
_chemical_name_common            'Lanthanum Indium Diantimonide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6680(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.521(3)
_cell_length_b                   4.331(3)
_cell_length_c                   11.913(7)
_cell_measurement_temperature    293(2)
_cell_volume                     229.9(3)
_computing_cell_refinement       'Nonius maXus'
_computing_data_collection       'Nonius maXus'
_computing_data_reduction        'Nonius maXus'
_computing_molecular_graphics    'SHELXTL ver 5.1'
_computing_publication_material  'SHELXTL ver 5.1'
_computing_structure_refinement  'SHELXTL ver 5.1'
_computing_structure_solution    'SHELXTL ver 5.1'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.720
_diffrn_measured_fraction_theta_max 0.720
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi rotations and omega scans'
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2887
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    24.480
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   'Gaussian-type face-indexed'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.850
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.005
_refine_diff_density_max         4.146
_refine_diff_density_min         -2.920
_refine_diff_density_rms         0.632
_refine_ls_extinction_coef       0.0029(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+32.5938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                515
_reflns_number_total             563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9905244.cif
_cod_data_source_block           p21m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

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 
;
_cod_original_cell_volume        229.9(2)
_cod_original_formula_sum        'In0.80 La Sb2'
_cod_database_code               4322288