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_4332810
_publ_section_title
;
 Structure and Dynamics of Tetrakis(thiophosphinato)resorcinarene
 Complexes of Silver(I), Gold(I), and Palladium(II)
;
_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            'C289.5 H251 Au6 Cl15.5 O25 P8 S8'
_chemical_formula_weight         6365.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.08(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.102(5)
_cell_length_b                   28.513(6)
_cell_length_c                   37.424(8)
_cell_measurement_temperature    150(2)
_cell_volume                     28806(10)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi\omega 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  0.117
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            199640
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    3.351
_exptl_absorpt_correction_T_max  0.4538
_exptl_absorpt_correction_T_min  0.3334
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'multi-faceted prism'
_exptl_crystal_F_000             12694
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         3.199
_refine_diff_density_min         -3.283
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2641
_refine_ls_number_reflns         35093
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1863P)^2^+187.4115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2658
_refine_ls_wR_factor_ref         0.3163
_reflns_number_gt                20092
_reflns_number_total             35093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060865zsup1.cif
_cod_data_source_block           18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        28805(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C289.50 H251 Au6 Cl15.50 O25 P8 S8'
_cod_database_code               4332810