Tetraphosphinitoresorcinarene Complexes: Cationic Silver(I) and Copper(I) Halide Complexes as Mercurate(II) Anion Receptors
Dana J. Eisler; Richard J. Puddephatt; Inorganic Chemistry 42 (2003) 8192–8202; doi:10.1021/ic034822j

data_4312703
_publ_section_title
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 Tetraphosphinitoresorcinarene Complexes: Cationic Silver(I) and Copper(I)
 Halide Complexes as Mercurate(II) Anion Receptors
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8192
_journal_page_last               8202
_journal_paper_doi               10.1021/ic034822j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C285 H242 Cl8 Cu4 Hg2 I8 O24 P8'
_chemical_formula_weight         6252.69
_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                 109.2430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.4290(2)
_cell_length_b                   18.6148(2)
_cell_length_c                   32.9030(3)
_cell_measurement_temperature    200(2)
_cell_volume                     15282.9(3)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.133
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            104862
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    2.249
_exptl_absorpt_correction_T_max  0.8063
_exptl_absorpt_correction_T_min  0.2833
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6200
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.181
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1331
_refine_ls_number_reflns         25721
_refine_ls_number_restraints     370
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1330P)^2^+92.8546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2356
_refine_ls_wR_factor_ref         0.2634
_reflns_number_gt                15871
_reflns_number_total             25721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034822jsi20030714_034926_5.cif
_cod_data_source_block           9b
_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_cell_volume        15282.9(2)
_cod_database_code               4312703