Structure and Dynamics of Tetrakis(thiophosphinato)resorcinarene Complexes of Silver(I), Gold(I), and Palladium(II)
Eisler, Dana J.; Puddephatt, Richard J.; Inorganic Chemistry 45 (2006) 7295–7305; doi:10.1021/ic060865z

data_4332808
_publ_section_title
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 Structure and Dynamics of Tetrakis(thiophosphinato)resorcinarene
 Complexes of Silver(I), Gold(I), and Palladium(II)
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_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7295
_journal_page_last               7305
_journal_paper_doi               10.1021/ic060865z
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C145 H126 Cl10 O17 P4 S4'
_chemical_formula_weight         2747.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.460(7)
_cell_length_b                   17.535(4)
_cell_length_c                   24.043(5)
_cell_measurement_temperature    150(2)
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_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi\omega scans'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            187990
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.9542
_exptl_absorpt_correction_T_min  0.8680
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5704
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1379P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2447
_reflns_number_gt                6968
_reflns_number_total             12016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060865zsup1.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        14106(6)
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4332808