Synthesis, crystal and electronic structures of the new quaternary phases A5Cd2Sb5F (A = Sr, Ba, Eu), and Ba5Cd2Sb5O(x) (0.5<x<0.7).
Saparov, Bayrammurad; Bobev, Svilen; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11335–11343; doi:10.1039/c0dt00595a

data_7026684
_publ_section_title
;
 Synthesis, crystal and electronic structures of the new quaternary phases
 A5Cd2Sb5F (A = Sr, Ba, Eu), and Ba5Cd2Sb5O(x) (0.5&lt;x&lt;0.7).
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11335
_journal_page_last               11343
_journal_paper_doi               10.1039/c0dt00595a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'Cd2 Sb5, 0.72(O), 5(Ba)'
_chemical_formula_sum            'Ba5 Cd2 O0.72 Sb5'
_chemical_formula_weight         1531.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                   4.9631(5)
_cell_length_b                   23.438(2)
_cell_length_c                   15.2683(15)
_cell_measurement_reflns_used    1276
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.74
_cell_volume                     1776.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi 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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12159
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    20.660
_exptl_absorpt_correction_T_max  0.6054
_exptl_absorpt_correction_T_min  0.4703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2003)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2547
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.622
_refine_diff_density_min         -2.485
_refine_diff_density_rms         0.541
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         1276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0303P)^2^+84.2880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                1192
_reflns_number_total             1276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00595a.txt
_cod_data_source_block           Ba5Cd2Sb5O0.72
_cod_original_sg_symbol_Hall     -C2c2
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7026684