Control of molecular architecture by steric and electronic factors: dinuclear side-by-side vs. tetranuclear [2 x 2] grid-type silver(I) complexes.
Price, Jason R.; Lan, Yanhua; Jameson, Geoffrey B.; Brooker, Sally; Dalton transactions (Cambridge, England : 2003)  (2006) 1491–1494; doi:10.1039/b516997f

data_7007063
_publ_section_title
;
 Control of molecular architecture by steric and electronic factors:
 dinuclear side-by-side vs. tetranuclear [2 x 2] grid-type silver(I)
 complexes.
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_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1491
_journal_page_last               1494
_journal_paper_doi               10.1039/b516997f
_journal_year                    2006
_chemical_formula_sum            'C100 H90 Ag5 B4 F16 N20 O10'
_chemical_formula_weight         2618.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   46.8568(4)
_cell_length_b                   46.8568(4)
_cell_length_c                   21.79970(10)
_cell_measurement_temperature    200(2)
_cell_volume                     47862.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART area detector diffractometer'
_diffrn_measurement_method       'CCD area 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  0.0974
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            145619
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             20944
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
A void volume of 10129 \%A^3^ (more than 20% of the unit cell volume)
containing 3614 electrons was calculated by Platon (Spek, A.L. (2003),
J.Appl.Cryst. 36, 7-13). After refinement, on recombining electron
density in void volumes with final model, R1 (I > 2*sig(I)) = 0.076.
Very low resolution data were not included in calculations of
electron density in the void volumes, because of obscuration by the
beam stop. Thus, the calculated number of electrons in the void volumes
is substantially underestimated, and an interpretation of the electron
count in terms of solvent species and the missing tetrafluoroborate anion
has not been attempted.

;
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         17147
_refine_ls_number_restraints     2949
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1149P)^2^+5.5598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1926
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                10375
_reflns_number_total             17147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516997f.txt
_cod_data_source_block           agg1t
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7007063