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_7022139
_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         'C75 H62 Ag4 N8 O P4 S4'
_chemical_formula_sum            'C75 H62 Ag4 N8 O P4 S4'
_chemical_formula_weight         1774.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-06-16T16:01:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.522(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.930(5)
_cell_length_b                   18.450(5)
_cell_length_c                   23.853(5)
_cell_measurement_reflns_used    8901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4661
_cell_measurement_theta_min      2.4246
_cell_volume                     7179(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0286175187
_diffrn_orient_matrix_UB_12      0.0102964685
_diffrn_orient_matrix_UB_13      -0.0264010097
_diffrn_orient_matrix_UB_21      0.0296828773
_diffrn_orient_matrix_UB_22      0.0234633394
_diffrn_orient_matrix_UB_23      -0.0064252871
_diffrn_orient_matrix_UB_31      0.0138889477
_diffrn_orient_matrix_UB_32      -0.0287129223
_diffrn_orient_matrix_UB_33      -0.0146972095
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1442
_diffrn_reflns_av_unetI/netI     0.1946
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            78695
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.76845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.138
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.87
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         14093
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                5973
_reflns_number_total             14093
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2dt31853a.txt
_cod_data_source_block           cpag2h
_cod_original_sg_symbol_Hall     -p_2yn
_cod_database_code               7022139