Cation-Anion Interactions as Structure Directing Factors: Structure and Bonding of Ca2CdSb2 and Yb2CdSb2
Sheng-qing Xia; Svilen Bobev; Journal of the American Chemical Society 129 (2007) 4049–4057; doi:10.1021/ja069261k

data_4109270
_publ_section_title
;
 Cation-Anion Interactions as Structure Directing Factors: Structure and
 Bonding of Ca2CdSb2 and Yb2CdSb2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4049
_journal_page_last               4057
_journal_paper_doi               10.1021/ja069261k
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'Cd Sb2 Yb2'
_chemical_formula_sum            'Cd Sb2 Yb2'
_chemical_formula_weight         701.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.6184(17)
_cell_length_b                   17.418(6)
_cell_length_c                   7.178(3)
_cell_measurement_reflns_used    661
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.34
_cell_volume                     577.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       \w
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2992
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    44.768
_exptl_absorpt_correction_T_max  0.4080
_exptl_absorpt_correction_T_min  0.1442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    8.076
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.467
_refine_diff_density_min         -2.497
_refine_diff_density_rms         0.667
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.094(14)
_refine_ls_extinction_coef       0.00115(8)
_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   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         661
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0133P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0463
_reflns_number_gt                661
_reflns_number_total             661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja069261ksi20061223_035228_1.cif
_cod_data_source_block           Yb2CdSb2
_cod_database_code               4109270