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_7113231
_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 H87.5 Ag6 Cl9.5 F3 Fe3 O3 P6 S'
_chemical_formula_weight         2823.67
_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                82.9690(10)
_cell_angle_beta                 79.3730(10)
_cell_angle_gamma                85.157(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3332(9)
_cell_length_b                   16.8136(10)
_cell_length_c                   22.5538(13)
_cell_measurement_reflns_used    8456
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.21
_cell_volume                     5291.2(6)
_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      293(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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57532
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.8336
_exptl_absorpt_correction_T_min  0.6198
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1247
_refine_ls_number_reflns         18600
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0502
_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^)+(0.0505P)^2^+7.4283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                14634
_reflns_number_total             18600
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7102211
_cod_data_source_file            b707218j.txt
_cod_data_source_block           5176
_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        5291.2(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C105 H87.50 Ag6 Cl9.50 F3 Fe3 O3 P6 S'
_cod_database_code               7113231