#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180443 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/12/7211260.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7211260
loop_
_publ_author_name
'Kelemu, Solomon W.'
'Steel, Peter J.'
_publ_section_title
;
 Diallylaminoarenes: a new class of versatile ligands for silver(i) that
 consistently lead to one-dimensional polymeric metallosupramolecular
 assemblies
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              9064
_journal_paper_doi               10.1039/c3ce41707g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C11 H14 Ag Cl N2 O4'
_chemical_formula_weight         381.56
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.738(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6852(4)
_cell_length_b                   8.1924(3)
_cell_length_c                   12.8192(5)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    114(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.09
_cell_volume                     1313.00(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      114(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26401
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.749
_exptl_absorpt_correction_T_max  0.5960
_exptl_absorpt_correction_T_min  0.3739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0279P)²+1.3464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0580
_reflns_number_gt                2484
_reflns_number_total             2682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41707g.txt
_cod_data_source_block           complex7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7211260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 0.70589(4) 0.82322(6) 0.88076(4) 0.01662(11) Uani 1 1 d .
O1 O 0.66803(17) 0.9790(2) 0.83723(15) 0.0454(5) Uani 1 1 d .
O2 O 0.64823(16) 0.7787(3) 0.96242(15) 0.0428(5) Uani 1 1 d .
O3 O 0.81753(12) 0.8344(2) 0.92327(14) 0.0339(4) Uani 1 1 d .
O4 O 0.68878(14) 0.7048(2) 0.79714(13) 0.0317(4) Uani 1 1 d .
Ag1 Ag 0.699132(13) 1.250122(18) 0.917913(12) 0.02218(7) Uani 1 1 d .
N1 N 0.71747(13) 1.1776(2) 1.10167(13) 0.0181(3) Uani 1 1 d .
C1 C 0.61862(16) 1.1625(3) 1.12742(17) 0.0217(4) Uani 1 1 d .
H1A H 0.5624 1.1251 1.0742 0.026 Uiso 1 1 calc R
C2 C 0.59455(17) 1.1975(3) 1.22525(18) 0.0245(4) Uani 1 1 d .
H2A H 0.5236 1.1870 1.2392 0.029 Uiso 1 1 calc R
C3 C 0.67771(19) 1.2491(3) 1.30364(19) 0.0249(5) Uani 1 1 d .
H3A H 0.6640 1.2748 1.3724 0.030 Uiso 1 1 calc R
C4 C 0.77966(18) 1.2629(2) 1.28138(18) 0.0212(4) Uani 1 1 d .
H4A H 0.8370 1.2974 1.3343 0.025 Uiso 1 1 calc R
C5 C 0.79762(16) 1.2248(2) 1.17796(16) 0.0155(4) Uani 1 1 d .
N2 N 0.89818(14) 1.2355(2) 1.15091(14) 0.0174(4) Uani 1 1 d .
C6 C 0.99189(16) 1.2864(2) 1.22682(16) 0.0165(4) Uani 1 1 d .
H6A H 0.9696 1.3669 1.2765 0.020 Uiso 1 1 calc R
H6B H 1.0437 1.3405 1.1884 0.020 Uiso 1 1 calc R
C7 C 1.04565(15) 1.1437(2) 1.28884(15) 0.0174(4) Uani 1 1 d .
H7A H 1.0906 1.0760 1.2552 0.021 Uiso 1 1 calc R
C8 C 1.03434(16) 1.1059(3) 1.38803(17) 0.0228(4) Uani 1 1 d .
H8A H 0.9900 1.1709 1.4241 0.027 Uiso 1 1 calc R
H8B H 1.0707 1.0141 1.4223 0.027 Uiso 1 1 calc R
C9 C 0.91993(16) 1.1535(3) 1.05579(15) 0.0188(4) Uani 1 1 d .
H9A H 0.8771 1.0519 1.0459 0.023 Uiso 1 1 calc R
H9B H 0.9963 1.1219 1.0671 0.023 Uiso 1 1 calc R
C10 C 0.89599(18) 1.2525(3) 0.95596(18) 0.0236(5) Uani 1 1 d .
H10A H 0.9035 1.1990 0.8919 0.028 Uiso 1 1 calc R
C11 C 0.86520(18) 1.4082(3) 0.94865(19) 0.0306(5) Uani 1 1 d .
H11A H 0.8565 1.4669 1.0105 0.037 Uiso 1 1 calc R
H11B H 0.8519 1.4604 0.8816 0.037 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cl1 O3 109.57(11) . .
O2 Cl1 O4 110.16(12) . .
O3 Cl1 O4 110.03(10) . .
O2 Cl1 O1 109.44(13) . .
O3 Cl1 O1 109.50(12) . .
O4 Cl1 O1 108.12(11) . .
Cl1 O1 Ag1 128.22(10) . .
C8 Ag1 N1 102.57(7) 4_585 .
C8 Ag1 C11 118.26(8) 4_585 .
N1 Ag1 C11 92.01(7) . .
C8 Ag1 O1 107.90(7) 4_585 .
N1 Ag1 O1 99.87(6) . .
C11 Ag1 O1 128.28(8) . .
C8 Ag1 C10 149.74(8) 4_585 .
N1 Ag1 C10 83.17(7) . .
C11 Ag1 C10 31.49(8) . .
O1 Ag1 C10 100.15(7) . .
C8 Ag1 C7 31.87(7) 4_585 4_585
N1 Ag1 C7 132.33(6) . 4_585
C11 Ag1 C7 118.52(7) . 4_585
O1 Ag1 C7 89.09(6) . 4_585
C10 Ag1 C7 141.44(7) . 4_585
C5 N1 C1 117.82(17) . .
C5 N1 Ag1 125.37(13) . .
C1 N1 Ag1 108.75(13) . .
N1 C1 C2 124.21(19) . .
N1 C1 H1A 117.9 . .
C2 C1 H1A 117.9 . .
C1 C2 C3 117.7(2) . .
C1 C2 H2A 121.2 . .
C3 C2 H2A 121.2 . .
C4 C3 C2 119.9(2) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 118.8(2) . .
C3 C4 H4A 120.6 . .
C5 C4 H4A 120.6 . .
N1 C5 N2 116.97(18) . .
N1 C5 C4 121.53(19) . .
N2 C5 C4 121.51(19) . .
C5 N2 C9 119.62(17) . .
C5 N2 C6 122.16(17) . .
C9 N2 C6 116.09(16) . .
N2 C6 C7 111.88(16) . .
N2 C6 H6A 109.2 . .
C7 C6 H6A 109.2 . .
N2 C6 H6B 109.2 . .
C7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C8 C7 C6 124.57(19) . .
C8 C7 Ag1 69.34(12) . 4_686
C6 C7 Ag1 108.20(12) . 4_686
C8 C7 H7A 117.7 . .
C6 C7 H7A 117.7 . .
Ag1 C7 H7A 92.5 4_686 .
C7 C8 Ag1 78.78(12) . 4_686
C7 C8 H8A 120.0 . .
Ag1 C8 H8A 102.8 4_686 .
C7 C8 H8B 120.0 . .
Ag1 C8 H8B 88.5 4_686 .
H8A C8 H8B 120.0 . .
N2 C9 C10 115.06(17) . .
N2 C9 H9A 108.5 . .
C10 C9 H9A 108.5 . .
N2 C9 H9B 108.5 . .
C10 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
C11 C10 C9 126.3(2) . .
C11 C10 Ag1 73.64(14) . .
C9 C10 Ag1 102.50(13) . .
C11 C10 H10A 116.9 . .
C9 C10 H10A 116.9 . .
Ag1 C10 H10A 94.1 . .
C10 C11 Ag1 74.87(14) . .
C10 C11 H11A 120.0 . .
Ag1 C11 H11A 100.6 . .
C10 C11 H11B 120.0 . .
Ag1 C11 H11B 94.4 . .
H11A C11 H11B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 O2 1.4223(18) .
Cl1 O3 1.4318(16) .
Cl1 O4 1.4351(16) .
Cl1 O1 1.4423(17) .
O1 Ag1 2.4537(17) .
Ag1 C8 2.374(2) 4_585
Ag1 N1 2.4022(16) .
Ag1 C11 2.447(2) .
Ag1 C10 2.462(2) .
Ag1 C7 2.4889(19) 4_585
N1 C5 1.343(3) .
N1 C1 1.355(3) .
C1 C2 1.370(3) .
C1 H1A 0.9500 .
C2 C3 1.394(3) .
C2 H2A 0.9500 .
C3 C4 1.375(3) .
C3 H3A 0.9500 .
C4 C5 1.418(3) .
C4 H4A 0.9500 .
C5 N2 1.380(3) .
N2 C9 1.459(2) .
N2 C6 1.464(3) .
C6 C7 1.510(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.340(3) .
C7 Ag1 2.4890(18) 4_686
C7 H7A 0.9500 .
C8 Ag1 2.374(2) 4_686
C8 H8A 0.9500 .
C8 H8B 0.9500 .
C9 C10 1.502(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.332(3) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C11 H11B 0.9500 .
