Mobility of gold and silver ions around a macrocyclic polyphosphane. Supramolecular architecture of a digold‒calix[4]arene complex
Dieleman, Cedric B.; Matt, Dominique; Neda, Ion; Schmutzler, Reinhard; Thönnessen, Holger; Jones, Peter G.; Harriman, Anthony; Journal of the Chemical Society, Dalton Transactions  (1998) 2115–; doi:10.1039/a801586d

data_7028000
_publ_section_title
;
 Mobility of gold and silver ions around a macrocyclic polyphosphane.
 Supramolecular architecture of a digold--calix[4]arene complex
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2115
_journal_paper_doi               10.1039/a801586d
_journal_year                    1998
_chemical_formula_sum            'C76 H90 Au2 Cl2 N12 O13 P8'
_chemical_formula_weight         2092.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 124.671(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.230(6)
_cell_length_b                   27.211(4)
_cell_length_c                   21.269(4)
_cell_measurement_reflns_used    81
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     17721(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP5'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'Siemens P4'
_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
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_diffrn_reflns_limit_h_min       -36
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_diffrn_reflns_limit_k_min       -32
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
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_exptl_absorpt_correction_T_max  0.684
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_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       tablet
_exptl_crystal_F_000             7808
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_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'methyls rigid, others riding'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         15499
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_refine_ls_restrained_S_obs      0.986
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_obs          0.0489
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_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1130
_refine_ls_wR_factor_obs         0.0913
_reflns_number_observed          8571
_reflns_number_total             15517
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            D801586sup1.cif
_cod_data_source_block           lekka
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (124
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (198
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (266 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        17720.8(51)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7028000