Oligo-nuclear silver thiocyanate complexes with monodentate tertiary phosphine ligands, including novel 'cubane' and 'step' tetramer forms of AgSCN : PR3 (1:1)4.
Bowmaker, Graham A.; Di Nicola, Corrado; Effendy,; Hanna, John V.; Healy, Peter C.; King, Scott P.; Marchetti, Fabio; Pettinari, Claudio; Robinson, Ward T.; Skelton, Brian W.; Sobolev, Alexandre N.; Tăbăcaru, Aurel; White, Allan H.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 277–291; doi:10.1039/c2dt31853a

data_7022143
_publ_section_title
;
 Oligo-nuclear silver thiocyanate complexes with monodentate tertiary
 phosphine ligands, including novel 'cubane' and 'step' tetramer forms of
 AgSCN&#x2009;:&#x2009;PR3 (1:1)4.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              277
_journal_page_last               291
_journal_paper_doi               10.1039/c2dt31853a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C55 H45 Ag N P3 S, C2 H8 N2'
_chemical_formula_sum            'C57 H53 Ag N3 P3 S'
_chemical_formula_weight         1012.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                89.17(5)
_cell_angle_beta                 79.22(3)
_cell_angle_gamma                80.40(6)
_cell_formula_units_Z            2
_cell_length_a                   13.276(7)
_cell_length_b                   13.780(10)
_cell_length_c                   14.313(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      8.0
_cell_volume                     2536(2)
_computing_cell_refinement       'Enraf-Nonius CAD4 control software'
_computing_data_collection       'Enraf-Nonius CAD4 control software'
_computing_data_reduction        'XTAL: ABSCOR, ADDREF, SORTRF'
_computing_molecular_graphics    XTAL
_computing_publication_material  'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'Bruker SHELXTL, v. 5.1'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8766
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XTAL: ABSCOR'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8766
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1672
_reflns_number_gt                5486
_reflns_number_total             8766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31853a.txt
_cod_data_source_block           cmpnd02
_cod_database_code               7022143