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_7022144
_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 As3 N S, 0.5(C6 H7 N)'
_chemical_formula_sum            'C58 H48.5 Ag As3 N1.5 S'
_chemical_formula_weight         1131.17
_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                85.260(1)
_cell_angle_beta                 88.870(1)
_cell_angle_gamma                78.721(1)
_cell_formula_units_Z            2
_cell_length_a                   13.2746(11)
_cell_length_b                   13.7113(11)
_cell_length_c                   14.2718(12)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      1.5
_cell_volume                     2538.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XTAL: Ortep'
_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 0.989
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28240
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.417
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker area detector absorption corrections'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         12337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                8739
_reflns_number_total             12337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31853a.txt
_cod_data_source_block           cmpnd03
_cod_original_formula_sum        'C58 H48.50 Ag As3 N1.50 S'
_cod_database_code               7022144