#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/53/2215302.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2215302
loop_
_publ_author_name
'Xia Yin'
'Mu-Biao Xie'
'Wei-Guang Zhang'
'Jun Fan'
_publ_section_title
Poly[(μ₃-N,N-dibenzyldithiocarbamato-κ⁴S,S':S:S')silver(I)]
_journal_coeditor_code           XU2287
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2273
_journal_page_last               m2273
_journal_paper_doi               10.1107/S1600536807035180
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C15 H14 N S2)]'
_chemical_formula_moiety         'C15 H14 Ag N S2'
_chemical_formula_sum            'C15 H14 Ag N S2'
_chemical_formula_weight         380.26
_chemical_melting_point          .491E-305
_chemical_name_systematic
;
Poly[(μ₃-N,N-dibenzyldithiocarbamato-κ⁴S,S':S:S')silver(I)]
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.6505(19)
_cell_length_b                   15.6505(19)
_cell_length_c                   5.0120(14)
_cell_measurement_reflns_used    2450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.4
_cell_volume                     1063.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'APEX2 (Bruker, YEAR?)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_av_sigmaI/netI    0.101
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7409
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         1.5
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details 'Flack (1983), with 1227 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.099
_refine_ls_R_factor_gt           0.045
_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/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.065
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                1519
_reflns_number_total             2500
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2287.cif
_cod_data_source_block           I
_cod_database_code               2215302
_cod_database_fobs_code          2215302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 1.0066(5) 0.2099(6) 0.5559(15) 0.0355(19) Uani d . 1
C C2 1.0318(6) 0.3398(6) 0.8847(15) 0.043(2) Uani d . 1
H H2A 0.9870 0.3301 1.0303 0.051 Uiso calc R 1
H H2B 1.0825 0.3273 0.9528 0.051 Uiso calc R 1
C C3 1.0786(5) 0.4436(6) 0.7943(16) 0.039(2) Uani d . 1
C C4 1.0607(7) 0.5107(7) 0.9319(19) 0.053(2) Uani d . 1
H H4 1.0165 0.4894 1.0739 0.064 Uiso calc R 1
C C5 1.1086(8) 0.6088(7) 0.857(2) 0.067(3) Uani d . 1
H H5 1.0963 0.6529 0.9504 0.081 Uiso calc R 1
C C6 1.1742(7) 0.6428(7) 0.646(2) 0.069(3) Uani d . 1
H H6 1.2070 0.7092 0.6005 0.083 Uiso calc R 1
C C7 1.1905(7) 0.5768(8) 0.506(2) 0.064(3) Uani d . 1
H H7 1.2335 0.5980 0.3613 0.077 Uiso calc R 1
C C8 1.1424(7) 0.4788(6) 0.5810(17) 0.051(2) Uani d . 1
H H8 1.1537 0.4347 0.4835 0.062 Uiso calc R 1
C C9 0.8849(6) 0.2674(6) 0.5893(16) 0.041(2) Uani d . 1
H H9A 0.8627 0.2342 0.4187 0.049 Uiso calc R 1
H H9B 0.8997 0.3350 0.5667 0.049 Uiso calc R 1
C C10 0.8041(6) 0.2174(6) 0.7892(17) 0.040(2) Uani d . 1
C C11 0.7728(6) 0.2713(7) 0.9324(17) 0.050(2) Uani d . 1
H H11 0.8028 0.3389 0.9036 0.059 Uiso calc R 1
C C12 0.6973(6) 0.2274(7) 1.1197(18) 0.054(3) Uani d . 1
H H12 0.6766 0.2649 1.2147 0.065 Uiso calc R 1
C C13 0.6544(7) 0.1282(8) 1.161(2) 0.060(3) Uani d . 1
H H13 0.6040 0.0976 1.2853 0.072 Uiso calc R 1
C C14 0.6844(6) 0.0740(7) 1.0219(19) 0.052(3) Uani d . 1
H H14 0.6539 0.0063 1.0515 0.063 Uiso calc R 1
C C15 0.7590(7) 0.1168(6) 0.8386(18) 0.052(2) Uani d . 1
H H15 0.7794 0.0785 0.7471 0.062 Uiso calc R 1
N N1 0.9764(4) 0.2672(4) 0.6704(13) 0.0360(16) Uani d . 1
S S1 0.93514(15) 0.12847(14) 0.3071(5) 0.0439(5) Uani d . 1
S S2 1.11785(16) 0.21987(18) 0.6397(5) 0.0543(7) Uani d . 1
Ag Ag1 1.07051(5) 0.10767(5) 0.12225(17) 0.0688(3) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 S2 . . 121.1(6)
N1 C1 S1 . . 119.2(6)
S2 C1 S1 . . 119.6(5)
C3 C2 N1 . . 113.4(6)
C3 C2 H2A . . 108.9
N1 C2 H2A . . 108.9
C3 C2 H2B . . 108.9
N1 C2 H2B . . 108.9
H2A C2 H2B . . 107.7
C8 C3 C4 . . 117.5(8)
C8 C3 C2 . . 122.6(8)
C4 C3 C2 . . 119.9(8)
C5 C4 C3 . . 120.0(9)
C5 C4 H4 . . 120.0
C3 C4 H4 . . 120.0
C6 C5 C4 . . 121.5(10)
C6 C5 H5 . . 119.3
C4 C5 H5 . . 119.3
C7 C6 C5 . . 119.0(9)
C7 C6 H6 . . 120.5
C5 C6 H6 . . 120.5
C6 C7 C8 . . 119.5(9)
C6 C7 H7 . . 120.3
C8 C7 H7 . . 120.3
C3 C8 C7 . . 122.6(9)
C3 C8 H8 . . 118.7
C7 C8 H8 . . 118.7
N1 C9 C10 . . 112.3(6)
N1 C9 H9A . . 109.1
C10 C9 H9A . . 109.1
N1 C9 H9B . . 109.1
C10 C9 H9B . . 109.1
H9A C9 H9B . . 107.9
C11 C10 C15 . . 118.0(8)
C11 C10 C9 . . 119.9(8)
C15 C10 C9 . . 122.1(8)
C10 C11 C12 . . 121.8(8)
C10 C11 H11 . . 119.1
C12 C11 H11 . . 119.1
C13 C12 C11 . . 118.4(8)
C13 C12 H12 . . 120.8
C11 C12 H12 . . 120.8
C14 C13 C12 . . 120.7(9)
C14 C13 H13 . . 119.7
C12 C13 H13 . . 119.7
C13 C14 C15 . . 121.1(9)
C13 C14 H14 . . 119.4
C15 C14 H14 . . 119.4
C14 C15 C10 . . 120.1(8)
C14 C15 H15 . . 120.0
C10 C15 H15 . . 120.0
C1 N1 C2 . . 123.8(6)
C1 N1 C9 . . 123.2(6)
C2 N1 C9 . . 113.0(6)
C1 S1 Ag1 . 2_645 107.1(3)
C1 S1 Ag1 . . 94.9(3)
Ag1 S1 Ag1 2_645 . 76.92(6)
C1 S2 Ag1 . 1_556 102.2(2)
S1 Ag1 S1 3_764 . 171.87(8)
S1 Ag1 S2 3_764 1_554 85.02(8)
S1 Ag1 S2 . 1_554 102.21(7)
S1 Ag1 Ag1 3_764 3_764 52.01(6)
S1 Ag1 Ag1 . 3_764 123.76(6)
S2 Ag1 Ag1 1_554 3_764 88.38(5)
S1 Ag1 Ag1 3_764 2_645 120.83(6)
S1 Ag1 Ag1 . 2_645 51.07(5)
S2 Ag1 Ag1 1_554 2_645 140.89(5)
Ag1 Ag1 Ag1 3_764 2_645 86.91(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.336(9) yes
C1 S2 . 1.720(8) yes
C1 S1 . 1.734(8) yes
C2 C3 . 1.480(10) ?
C2 N1 . 1.487(9) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C8 . 1.376(10) ?
C3 C4 . 1.398(12) ?
C4 C5 . 1.381(13) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.380(13) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.375(13) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.381(12) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 N1 . 1.489(9) ?
C9 C10 . 1.493(10) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.370(11) ?
C10 C15 . 1.387(10) ?
C11 C12 . 1.392(11) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.365(11) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.350(12) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.369(11) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
S1 Ag1 2_645 2.446(2) yes
S1 Ag1 . 2.478(2) yes
S2 Ag1 . 3.010(2) yes
S2 Ag1 1_556 2.860(2) yes
Ag1 S1 3_764 2.446(2) ?
Ag1 S2 1_554 2.860(2) ?
Ag1 Ag1 3_764 3.0633(11) ?
Ag1 Ag1 2_645 3.0633(11) yes
