General formation of trigonal-prismatic [Ag~6~X~5~(dppf)~3~]^+^ (X = Cl, Br, I) through an unusual ligand migration from NiX2(dppf) to AgOTf
Teo, Peili; Koh, Lip Lin; Hor, T. S. Andy; Chemical Communications (Cambridge, United Kingdom)  (2007) 4221–4223; doi:10.1039/b707218j

data_7113232
_publ_section_title
;
 General formation of trigonal-prismatic [Ag~6~X~5~(dppf)~3~]^+^
 (X = Cl, Br, I) through an unusual ligand migration from NiX2(dppf)
 to AgOTf
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   41
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4221
_journal_page_last               4223
_journal_paper_doi               10.1039/b707218j
_journal_year                    2007
_chemical_formula_sum            'C105 H86 Ag6 Br5 Cl10.5 F3 Fe3 O3 P6 S'
_chemical_formula_weight         3257.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.359(4)
_cell_angle_beta                 82.480(5)
_cell_angle_gamma                70.901(4)
_cell_formula_units_Z            2
_cell_length_a                   14.886(2)
_cell_length_b                   20.303(3)
_cell_length_c                   20.947(3)
_cell_measurement_reflns_used    681
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      16.36
_cell_measurement_theta_min      2.16
_cell_volume                     5920.5(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1897
_diffrn_reflns_av_sigmaI/netI    0.2063
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52056
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.400
_exptl_absorpt_correction_T_max  0.8760
_exptl_absorpt_correction_T_min  0.7273
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            GOLD
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3173
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.636
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         15467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                6931
_reflns_number_total             15467
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102212
_cod_data_source_file            b707218j.txt
_cod_data_source_block           5447
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5920.8(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C105 H86 Ag6 Br5 Cl10.50 F3 Fe3 O3 P6 S'
_cod_database_code               7113232