Extended multidecker sandwich architecture of Cs±-18-crown-6 complexes stabilized in the environment of novel large iodocuprate(I) clusters obtained from zerovalent copper
Domasevitch, Konstantin V.; Rusanova, Julia A.; Vassilyeva, Olga Yu.; Kokozay, Vladimir N.; Squattrito, Philip J.; Sieler, Joachim; Raithby, Paul R.; Journal of the Chemical Society, Dalton Transactions  (1999) 3087–; doi:10.1039/a903225h

data_7027495
_publ_section_title
;
 Extended multidecker sandwich architecture of Cs+--18-crown-6 complexes
 stabilized in the environment of novel large iodocuprate(I) clusters
 obtained from zerovalent copper
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3087
_journal_paper_doi               10.1039/a903225h
_journal_year                    1999
_chemical_formula_sum            'C108 H216 Cs9 Cu24 I33 O54'
_chemical_formula_weight         9287.66
_chemical_name_systematic        'Compound 3'
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.25580(10)
_cell_length_b                   28.25580(10)
_cell_length_c                   28.25580(10)
_cell_measurement_temperature    293(2)
_cell_volume                     22559.15(14)
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD Detector'
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            82209
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    8.216
_exptl_crystal_density_diffrn    2.735
_exptl_crystal_F_000             16944
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       0.000100(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.148
_refine_ls_goodness_of_fit_obs   1.210
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.559
_refine_ls_restrained_S_obs      1.208
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_obs          0.0960
_refine_ls_shift/esd_max         0.305
_refine_ls_shift/esd_mean        0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+1266.4639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2469
_refine_ls_wR_factor_obs         0.1974
_reflns_number_observed          3555
_reflns_number_total             4624
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903225hsup1.cif
_cod_data_source_block           olga2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+1266.4639P] 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^)+(0.0234P)^2^+1266.4639P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7027495