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_4109271
_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, 2(Ca)'
_chemical_formula_sum            'Ca2 Cd Sb2'
_chemical_formula_weight         436.06
_chemical_name_systematic
; 
 ? 
;
_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'
_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                   7.2536(13)
_cell_length_b                   4.6030(8)
_cell_length_c                   17.521(3)
_cell_measurement_reflns_used    673
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.32
_cell_volume                     585.00(18)
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5923
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.359
_exptl_absorpt_correction_T_max  0.7622
_exptl_absorpt_correction_T_min  0.3581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    4.951
_exptl_crystal_description       Needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.2664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                639
_reflns_number_total             673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja069261ksi20061223_035228_2.cif
_cod_data_source_block           Ca2CdSb2
_cod_original_cell_volume        585.01(18)
_cod_database_code               4109271