#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:44:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179153 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/14/4311454.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_4311454
loop_
_publ_author_name
'Alexandra L. Pickering'
'De-Liang Long'
'Leroy Cronin'
_publ_section_title
;
 Coordination Networks through the Dimensions: From Discrete Clusters to
 1D, 2D, and 3D Silver(I) Coordination Polymers with Rigid Aliphatic Amino
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4953
_journal_page_last               4961
_journal_paper_doi               10.1021/ic049786i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C6 H14 Ag1 Cl1 N2 O4'
_chemical_formula_sum            'C6 H14 Ag Cl N2 O4'
_chemical_formula_weight         321.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 106.703(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3452(8)
_cell_length_b                   9.8756(15)
_cell_length_c                   8.4770(12)
_cell_measurement_reflns_used    3736
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      1.41
_cell_volume                     508.78(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2961
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.52
_refine_diff_density_rms         0.11
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1063
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0351
_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/[σ²(Fo²)+(0.0270P)²+0.3616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                794
_reflns_number_total             1063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049786isi20040503_095156_3.cif
_cod_data_source_block           Compound3
_cod_original_cell_volume        508.78(12)
_cod_database_code               4311454
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.0000 0.0000 0.0000 0.0337(2) Uani 1 2 d S . .
Cl Cl -0.8120(2) -0.2500 -0.32174(18) 0.0279(4) Uani 1 2 d S . .
O1 O -0.5746(6) -0.2500 -0.2717(6) 0.0435(12) Uani 1 2 d S . .
O2 O -0.8911(7) -0.2500 -0.1786(5) 0.0368(11) Uani 1 2 d S . .
O3 O -0.8904(5) -0.1305(3) -0.4178(3) 0.0364(8) Uani 1 1 d . . .
N1 N -0.2334(5) 0.0019(3) -0.2409(4) 0.0317(8) Uani 1 1 d . . .
H1A H -0.1571 -0.0029 -0.3180 0.038 Uiso 1 1 calc R . .
H1B H -0.3188 -0.0747 -0.2520 0.038 Uiso 1 1 calc R . .
C1 C -0.2445(8) 0.2500 -0.2507(7) 0.0242(13) Uani 1 2 d SD . .
H1C H -0.148(7) 0.2500 -0.320(5) 0.029 Uiso 1 2 d SD . .
H1D H -0.164(8) 0.2500 -0.137(3) 0.029 Uiso 1 2 d SD . .
C2 C -0.3822(6) 0.1219(4) -0.2795(5) 0.0269(10) Uani 1 1 d . . .
H2 H -0.4718 0.1179 -0.3976 0.032 Uiso 1 1 calc R . .
C3 C -0.5346(6) 0.1214(4) -0.1710(5) 0.0316(10) Uani 1 1 d . . .
H3A H -0.4464 0.1157 -0.0540 0.038 Uiso 1 1 calc R . .
H3B H -0.6313 0.0408 -0.1966 0.038 Uiso 1 1 calc R . .
C4 C -0.6761(10) 0.2500 -0.1977(9) 0.0359(16) Uani 1 2 d SD . .
H4A H -0.779(8) 0.2500 -0.311(4) 0.043 Uiso 1 2 d SD . .
H4B H -0.763(8) 0.2500 -0.121(5) 0.043 Uiso 1 2 d SD . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag 0.0332(3) 0.0278(3) 0.0391(3) 0.0021(2) 0.00861(19) 0.0062(2)
Cl 0.0352(8) 0.0226(8) 0.0276(8) 0.000 0.0117(6) 0.000
O1 0.035(2) 0.029(3) 0.066(3) 0.000 0.014(2) 0.000
O2 0.049(3) 0.040(3) 0.027(2) 0.000 0.018(2) 0.000
O3 0.0540(18) 0.0240(16) 0.0331(17) 0.0051(14) 0.0157(15) 0.0094(15)
N1 0.0323(18) 0.0245(18) 0.038(2) -0.0044(17) 0.0099(15) 0.0009(17)
C1 0.022(3) 0.026(3) 0.028(3) 0.000 0.013(3) 0.000
C2 0.027(2) 0.024(2) 0.030(2) -0.0008(18) 0.0095(18) 0.0022(18)
C3 0.031(2) 0.028(2) 0.036(3) 0.002(2) 0.0101(19) -0.0073(19)
C4 0.023(3) 0.049(4) 0.040(4) 0.000 0.017(3) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
O O 0.0106 0.0060 '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'
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'
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
_geom_angle_publ_flag
N1 Ag N1 180.00(19) . 3 ?
O3 Cl O3 110.2(2) 4 . ?
O3 Cl O2 109.24(16) 4 . ?
O3 Cl O2 109.24(16) . . ?
O3 Cl O1 109.14(17) 4 . ?
O3 Cl O1 109.14(17) . . ?
O2 Cl O1 109.9(3) . . ?
C2 N1 Ag 115.8(2) . . ?
C2 C1 C2 113.0(4) . 4_565 ?
N1 C2 C3 109.8(3) . . ?
N1 C2 C1 109.2(3) . . ?
C3 C2 C1 110.1(4) . . ?
C2 C3 C4 110.9(4) . . ?
C3 C4 C3 111.7(5) 4_565 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag N1 2.151(3) . ?
Ag N1 2.151(3) 3 ?
Cl O3 1.439(3) 4 ?
Cl O3 1.439(3) . ?
Cl O2 1.440(4) . ?
Cl O1 1.443(4) . ?
N1 C2 1.492(5) . ?
C1 C2 1.517(5) . ?
C1 C2 1.517(5) 4_565 ?
C2 C3 1.514(5) . ?
C3 C4 1.534(5) . ?
C4 C3 1.534(5) 4_565 ?
