Electronic structure of the mononuclear Ag(ii) complex [Ag([18]aneS(4)O(2))](2+) ([18]aneS(4)O(2) = 1,10-dioxa-4,7,13,16-tetrathiacyclooctadecane).
Huang, Deguang; Blake, Alexander J; McInnes, Eric J L; McMaster, Jonathan; Davies, E Stephen; Wilson, Claire; Wolowska, Joanna; Schröder, Martin; Chemical communications (Cambridge, England)  (2008) 1305–1307; doi:10.1039/b717647c

data_7102960
_publ_section_title
;
 Electronic structure of the mononuclear Ag(ii) complex
 [Ag([18]aneS(4)O(2))](2+) ([18]aneS(4)O(2) =
 1,10-dioxa-4,7,13,16-tetrathiacyclooctadecane).
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1305
_journal_page_last               1307
_journal_paper_doi               10.1039/b717647c
_journal_year                    2008
_chemical_formula_moiety         'Ag C12 H24 O2 S4 2+, 2(P F6 -), C H2 Cl2'
_chemical_formula_sum            'C13 H26 Ag Cl2 F12 O2 P2 S4'
_chemical_formula_weight         811.29
_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_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.190(2)
_cell_length_b                   10.510(2)
_cell_length_c                   22.990(5)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      3.9
_cell_volume                     2703.4(9)
_computing_cell_refinement       'Bruker SAINT version 7.23A (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 version 2.0-2 (Bruker, 2006)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'Bruker SHELXTL; enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         'Daresbury SRS Station 16.2smx'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7848
_diffrn_reflns_av_R_equivalents  0.177
_diffrn_reflns_av_sigmaI/netI    0.148
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24156
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin needle'
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.42
_refine_diff_density_min         -1.16
_refine_diff_density_rms         0.21
_refine_ls_extinction_coef       0.025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.162
_refine_ls_R_factor_gt           0.0944
_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^)+(0.114P)^2^+25.54P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.225
_refine_ls_wR_factor_ref         0.251
_reflns_number_gt                2614
_reflns_number_total             4733
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b717647c.txt
_cod_data_source_block           agsopf
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7102960