Substantial Cd-Cd Bonding in Ca6PtCd11: A Condensed Intermetallic Phase Built of Pentagonal Cd7 and Rectangular Cd4/2Pt Pyramids
Fakhili Gulo; Saroj L. Samal; John D. Corbett; Inorganic Chemistry 52 (2013) 10112–10118; doi:10.1021/ic401455c

data_4335899
_publ_section_title
;
 Substantial Cd-Cd Bonding in Ca6PtCd11: A Condensed Intermetallic Phase
 Built of Pentagonal Cd7 and Rectangular Cd4/2Pt Pyramids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10112
_journal_page_last               10118
_journal_paper_doi               10.1021/ic401455c
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ca6 Cd11 Pt'
_chemical_formula_weight         1671.97
_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                   18.799(4)
_cell_length_b                   5.9862(12)
_cell_length_c                   15.585(3)
_cell_measurement_reflns_used    1934
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.17
_cell_volume                     1753.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11799
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    22.697
_exptl_absorpt_correction_T_max  0.12
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    6.332
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                1634
_reflns_number_total             1934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401455c_si_002.cif
_cod_data_source_block           ca6ptcd11
_cod_database_code               4335899