Solution Dynamics and Gas-Phase Chemistry of Pd2@Sn184-
F. Sanem Kocak; Peter Zavalij; Yiu-Fai Lam; Bryan W. Eichhorn; Inorganic Chemistry 47 (2008) 3515–3520; doi:10.1021/ic701699d

data_4304216
_publ_section_title
;
Solution Dynamics and Gas-Phase Chemistry of Pd2@Sn184-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3515
_journal_page_last               3520
_journal_paper_doi               10.1021/ic701699d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '4(C18 H36 K N2 O6), (Pd2 Sn18), 3(C2 H8 N2)'
_chemical_formula_sum            'C78 H168 K4 N14 O24 Pd2 Sn18'
_chemical_formula_weight         4191.88
_chemical_name_common            'Pd2Sn18 cluster'
_chemical_name_systematic
;
Pd2Sn18 cluster
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                115.2830(10)
_cell_angle_beta                 98.2450(10)
_cell_angle_gamma                100.8710(10)
_cell_formula_units_Z            1
_cell_length_a                   14.7979(9)
_cell_length_b                   15.8742(10)
_cell_length_c                   15.9343(10)
_cell_measurement_reflns_used    4368
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.3
_cell_volume                     3216.3(3)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      610,610,610
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_measurement_specimen_support 'cactus needle'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0581113
_diffrn_orient_matrix_UB_12      -0.0007480
_diffrn_orient_matrix_UB_13      0.0251934
_diffrn_orient_matrix_UB_21      -0.0346691
_diffrn_orient_matrix_UB_22      -0.0629914
_diffrn_orient_matrix_UB_23      -0.0581220
_diffrn_orient_matrix_UB_31      0.0218601
_diffrn_orient_matrix_UB_32      -0.0359940
_diffrn_orient_matrix_UB_33      0.0336386
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24835
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.885
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1994
_exptl_crystal_id                'Pd2Sn18 cluster redone on InorgChem request'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         11311
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.01P)^2^+30.9P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                7146
_reflns_number_total             11311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701699d-file003.cif
_cod_data_source_block           1544
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304216
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_measurement_total_frames-ccd 1830
_diffrn_measurement_frame_time-ccd 30
_diffrn_measurement_total_time-ccd 18.1
_diffrn_detector_distance-ccd    5.5
_diffrn_measurement_frame_size-ccd 512