A Neutral Cluster Cage with a Tetrahedral [Pd12IIL6] Framework: Crystal Structures and Host‒Guest Studies
Gupta, Arvind K.; Yadav, Ashok; Srivastava, Anant Kumar; Ramya, Kormathmadam Raghupathy; Paithankar, Harshad; Nandi, Shyamapada; Chugh, Jeetender; Boomishankar, Ramamoorthy; Inorganic chemistry  (2015) 150317143949001–; doi:10.1021/ic502798r

data_4342691
_publ_section_title
;
 A Neutral Cluster Cage with a Tetrahedral [Pd12IIL6] Framework: Crystal
 Structures and Host--Guest Studies
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              150317143949001
_journal_paper_doi               10.1021/ic502798r
_journal_year                    2015
_chemical_formula_moiety         'C48 H84 N12 O28 P4 Pd12, (C2H6SO)'
_chemical_formula_sum            'C50 H90 N12 O29 P4 Pd12 S'
_chemical_formula_weight         2756.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.885(3)
_cell_length_b                   28.732(4)
_cell_length_c                   24.969(4)
_cell_measurement_reflns_used    3031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      2.51
_cell_volume                     13548(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1531
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            83797
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_min         1.290
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       prism
_exptl_crystal_F_000             5318
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.745
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         8919
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5541
_reflns_number_total             8919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2_DMSO_Sq.cif
_cod_data_source_block           dimethylsulphoxide_encapsulated_cage
_cod_database_code               4342691
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1620.76
_shelx_f_squared_multiplier      1.000