Surface Science of Soft Scorpionates
Dawn Wallace; Edward J. Quinn; David R. Armstrong; John Reglinski; Mark D. Spicer; W. Ewen Smith; Inorganic Chemistry 49 (2010) 1420–1427; doi:10.1021/ic9014898

data_4314751
_publ_section_title
;
 Surface Science of Soft Scorpionates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1420
_journal_page_last               1427
_journal_paper_doi               10.1021/ic9014898
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H54.5 Ag1 B1 N6.5 O0.25 P1 S3'
_chemical_formula_sum            'C38 H54.5 Ag B N6.5 O0.25 P S3'
_chemical_formula_weight         852.19
_chemical_name_common            '[Ag(PhTmMe)(PCy3)].1/2 MeCN.1/4 Et2O'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-06-12T11:57:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.0090(10)
_cell_angle_beta                 85.8610(10)
_cell_angle_gamma                83.3890(10)
_cell_formula_units_Z            4
_cell_length_a                   15.0658(2)
_cell_length_b                   15.8277(3)
_cell_length_c                   18.2787(4)
_cell_measurement_reflns_used    19158
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     4230.00(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.450929E-1
_diffrn_orient_matrix_UB_12      -0.36286E-1
_diffrn_orient_matrix_UB_13      -0.262896E-1
_diffrn_orient_matrix_UB_21      0.322639E-1
_diffrn_orient_matrix_UB_22      0.522059E-1
_diffrn_orient_matrix_UB_23      -0.209769E-1
_diffrn_orient_matrix_UB_31      0.374381E-1
_diffrn_orient_matrix_UB_32      -0.131954E-1
_diffrn_orient_matrix_UB_33      0.447727E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37740
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.73
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         19400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+3.6437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                14479
_reflns_number_total             19400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9014898_si_002_2.cif
_cod_data_source_block           dw172
_cod_original_cell_volume        4230.00(13)
_cod_original_formula_sum        'C38 H54.5 Ag1 B1 N6.5 O0.25 P1 S3'
_cod_database_code               4314751