Pd(0) and Pt(0) Metallocryptands Encapsulating a Spinning Mercurous Dimer
Vincent J. Catalano; Mark A. Malwitz; Bruce C. Noll; Inorganic Chemistry 41 (2002) 6553–6559; doi:10.1021/ic020439n

data_4319006
_publ_contact_author_address
;
Department of Chemistry
University of Nevada
Reno, NV  89557
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_name        'Professor Vincent J. Catalano'
_publ_contact_author_phone       '775 784 1329'
_publ_section_title
;
 Pd(0) and Pt(0) Metallocryptands Encapsulating a Spinning Mercurous Dimer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6553
_journal_page_last               6559
_journal_paper_doi               10.1021/ic020439n
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C112.5 H78 B2 Cl1.5 F8 Hg2 N6 P6 Pd2'
_chemical_formula_weight         2540.40
_chemical_name_common            2
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.979(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5937(18)
_cell_length_b                   29.218(3)
_cell_length_c                   19.122(2)
_cell_measurement_reflns_used    7529
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.733
_cell_measurement_theta_min      2.242
_cell_volume                     9828.3(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      143(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w 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  0.1050
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            151998
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    3.683
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             4978
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.32
_refine_diff_density_max         4.192
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1324
_refine_ls_number_reflns         22568
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+34.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                17339
_reflns_number_total             22568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020439n_1.cif
_cod_data_source_block           bc454
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C112.50 H78 B2 Cl1.50 F8 Hg2 N6 P6 Pd2'
_cod_database_code               4319006