#------------------------------------------------------------------------------
#$Date: 2014-03-14 08:36:14 +0000 (Fri, 14 Mar 2014) $
#$Revision: 105903 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112131.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_7112131
loop_
_publ_author_name
'Mousumi Garai'
'Kumar Biradha'
_publ_section_title
;
 Coordination polymers of organic polymers synthesized via
 photopolymerization of single crystals: two-dimensional hydrogen bonding
 layers with amazing shock absorbing nature
;
_journal_name_full               Chem.Commun.
_journal_page_first              3568
_journal_paper_doi               10.1039/C4CC00625A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C20 H22 Ag Cl N4 O6'
_chemical_formula_weight         557.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 121.463(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.838(4)
_cell_length_b                   9.7573(16)
_cell_length_c                   12.759(3)
_cell_measurement_reflns_used    2059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.29
_cell_volume                     2212.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD APEX-2'
_diffrn_measurement_method       hemisphere
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13080
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      4.072
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                1876
_reflns_number_total             2059
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    c4cc00625a.cif
_[local]_cod_data_source_block   3
_[local]_cod_cif_authors_sg_H-M  C2/c
_cod_database_code               7112131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ag1 Ag 0.5000 0.0000 0.5000 0.06534(19) Uani 1 2 d S
O18 O 0.28147(14) 0.0332(2) -0.2127(2) 0.0599(6) Uani 1 1 d .
N11 N 0.44940(12) 0.1547(3) 0.3621(2) 0.0468(6) Uani 1 1 d .
N31 N 0.23662(12) 0.2391(2) -0.3003(2) 0.0400(5) Uani 1 1 d .
H31 H 0.2361 0.3258 -0.2886 0.048 Uiso 1 1 calc R
C11 C 0.38288(14) 0.2116(3) 0.1466(2) 0.0382(6) Uani 1 1 d .
C12 C 0.41338(15) 0.1187(3) 0.2432(2) 0.0450(7) Uani 1 1 d .
H12 H 0.4086 0.0257 0.2243 0.054 Uiso 1 1 calc R
C13 C 0.45486(16) 0.2880(3) 0.3878(3) 0.0505(7) Uani 1 1 d .
H13 H 0.4796 0.3152 0.4696 0.061 Uiso 1 1 calc R
C14 C 0.42533(19) 0.3870(3) 0.2980(3) 0.0582(8) Uani 1 1 d .
H14 H 0.4294 0.4792 0.3191 0.070 Uiso 1 1 calc R
C15 C 0.38984(17) 0.3485(3) 0.1773(3) 0.0510(8) Uani 1 1 d .
H15 H 0.3704 0.4148 0.1159 0.061 Uiso 1 1 calc R
C16 C 0.34715(14) 0.1580(3) 0.0211(2) 0.0413(6) Uani 1 1 d .
H16 H 0.3503 0.0638 0.0137 0.050 Uiso 1 1 calc R
C17 C 0.31119(15) 0.2273(3) -0.0825(2) 0.0416(7) Uani 1 1 d .
H17 H 0.3078 0.3222 -0.0798 0.050 Uiso 1 1 calc R
C18 C 0.27596(15) 0.1579(3) -0.2032(2) 0.0402(6) Uani 1 1 d .
C31 C 0.19437(16) 0.1865(3) -0.4255(2) 0.0459(7) Uani 1 1 d .
H31A H 0.1508 0.2445 -0.4740 0.055 Uiso 1 1 calc .
H31B H 0.1763 0.0952 -0.4243 0.055 Uiso 1 1 calc .
C32 C 0.23986(15) 0.1802(3) -0.4872(2) 0.0446(7) Uani 1 1 d .
H32A H 0.2112 0.1306 -0.5640 0.054 Uiso 1 1 calc .
H32B H 0.2858 0.1292 -0.4349 0.054 Uiso 1 1 calc .
Cl2 Cl 0.0000 0.26023(14) 0.2500 0.0829(5) Uani 1 2 d S
O100 O 0.0348(3) 0.1359(6) 0.3169(7) 0.167(3) Uani 0.67 1 d P
O101 O 0.0394(2) 0.3528(4) 0.3557(3) 0.0711(10) Uani 0.67 1 d P
O104 O 0.0648(4) 0.2525(6) 0.2282(7) 0.144(2) Uani 0.67 1 d P
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
Ag1 0.0841(3) 0.0725(3) 0.0357(2) 0.01999(16) 0.02862(19) 0.02816(19)
O18 0.0924(17) 0.0333(11) 0.0503(13) 0.0041(9) 0.0346(12) 0.0080(10)
N11 0.0521(14) 0.0555(16) 0.0343(12) 0.0084(11) 0.0236(11) 0.0097(11)
N31 0.0551(13) 0.0318(12) 0.0324(11) 0.0040(9) 0.0224(10) 0.0031(10)
C11 0.0368(14) 0.0407(16) 0.0383(14) 0.0077(12) 0.0204(12) 0.0051(11)
C12 0.0551(17) 0.0419(16) 0.0355(14) 0.0068(12) 0.0219(13) 0.0098(13)
C13 0.0561(18) 0.062(2) 0.0354(15) -0.0039(14) 0.0251(14) -0.0063(15)
C14 0.082(2) 0.0438(18) 0.0541(19) -0.0050(15) 0.0394(17) -0.0097(16)
C15 0.0685(19) 0.0428(18) 0.0424(16) 0.0087(13) 0.0294(15) -0.0001(14)
C16 0.0474(15) 0.0385(15) 0.0372(14) 0.0067(12) 0.0216(12) 0.0046(12)
C17 0.0562(17) 0.0307(15) 0.0383(14) 0.0048(11) 0.0249(13) 0.0040(12)
C18 0.0497(15) 0.0347(16) 0.0392(14) 0.0044(11) 0.0252(12) 0.0014(12)
C31 0.0499(16) 0.0505(18) 0.0355(14) 0.0002(12) 0.0211(13) -0.0068(13)
C32 0.0537(17) 0.0423(16) 0.0345(14) -0.0035(12) 0.0208(13) -0.0030(13)
Cl2 0.0740(9) 0.0484(8) 0.1000(11) 0.000 0.0272(8) 0.000
O100 0.145(5) 0.099(4) 0.224(8) -0.038(4) 0.074(5) 0.006(3)
O101 0.097(3) 0.070(2) 0.0315(16) 0.0003(15) 0.0231(17) 0.0172(19)
O104 0.148(5) 0.111(5) 0.202(7) -0.025(4) 0.112(5) -0.022(4)
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'
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'
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'
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
N11 Ag1 N11 180.0 . 5_656
C13 N11 C12 117.3(3) . .
C13 N11 Ag1 123.13(19) . .
C12 N11 Ag1 119.4(2) . .
C18 N31 C31 122.4(2) . .
C18 N31 H31 118.8 . .
C31 N31 H31 118.8 . .
C12 C11 C15 116.7(3) . .
C12 C11 C16 118.2(2) . .
C15 C11 C16 125.1(2) . .
N11 C12 C11 124.0(3) . .
N11 C12 H12 118.0 . .
C11 C12 H12 118.0 . .
N11 C13 C14 122.6(3) . .
N11 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C13 C14 C15 119.3(3) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C14 C15 C11 120.1(3) . .
C14 C15 H15 120.0 . .
C11 C15 H15 120.0 . .
C17 C16 C11 127.8(3) . .
C17 C16 H16 116.1 . .
C11 C16 H16 116.1 . .
C16 C17 C18 121.6(3) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
O18 C18 N31 122.6(3) . .
O18 C18 C17 122.2(2) . .
N31 C18 C17 115.2(2) . .
N31 C31 C32 113.6(2) . .
N31 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
N31 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
C31 C32 C32 113.3(3) . 7_554
C31 C32 H32A 108.9 . .
C32 C32 H32A 108.9 7_554 .
C31 C32 H32B 108.9 . .
C32 C32 H32B 108.9 7_554 .
H32A C32 H32B 107.7 . .
O101 Cl2 O101 104.0(3) . 2
O101 Cl2 O100 158.3(3) . 2
O101 Cl2 O100 96.1(3) 2 2
O101 Cl2 O100 96.1(3) . .
O101 Cl2 O100 158.3(3) 2 .
O100 Cl2 O100 65.5(4) 2 .
O101 Cl2 O104 94.3(3) . .
O101 Cl2 O104 89.3(3) 2 .
O100 Cl2 O104 94.1(4) 2 .
O100 Cl2 O104 81.1(4) . .
O101 Cl2 O104 89.3(3) . 2
O101 Cl2 O104 94.3(3) 2 2
O100 Cl2 O104 81.1(4) 2 2
O100 Cl2 O104 94.1(4) . 2
O104 Cl2 O104 174.3(5) . 2
Cl2 O100 O100 57.3(2) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.133(2) .
Ag1 N11 2.133(2) 5_656
O18 C18 1.235(3) .
N11 C13 1.332(4) .
N11 C12 1.342(3) .
N31 C18 1.332(3) .
N31 C31 1.457(3) .
N31 H31 0.8600 .
C11 C12 1.389(3) .
C11 C15 1.378(4) .
C11 C16 1.466(4) .
C12 H12 0.9300 .
C13 C14 1.374(4) .
C13 H13 0.9300 .
C14 C15 1.368(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.316(3) .
C16 H16 0.9300 .
C17 C18 1.479(4) .
C17 H17 0.9300 .
C31 C32 1.517(4) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C32 1.512(6) 7_554
C32 H32A 0.9700 .
C32 H32B 0.9700 .
Cl2 O101 1.467(3) .
Cl2 O101 1.467(3) 2
Cl2 O100 1.442(6) 2
Cl2 O100 1.442(6) .
Cl2 O104 1.516(6) .
Cl2 O104 1.516(6) 2
O100 O100 1.560(12) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N11 Ag1 N11 C13 -54(100) 5_656 .
N11 Ag1 N11 C12 123(100) 5_656 .
C13 N11 C12 C11 1.0(4) . .
Ag1 N11 C12 C11 -175.6(2) . .
C15 C11 C12 N11 -1.0(4) . .
C16 C11 C12 N11 178.0(2) . .
C12 N11 C13 C14 0.0(4) . .
Ag1 N11 C13 C14 176.5(2) . .
N11 C13 C14 C15 -1.1(5) . .
C13 C14 C15 C11 1.1(5) . .
C12 C11 C15 C14 -0.1(4) . .
C16 C11 C15 C14 -179.1(3) . .
C12 C11 C16 C17 175.5(3) . .
C15 C11 C16 C17 -5.6(5) . .
C11 C16 C17 C18 -178.2(3) . .
C31 N31 C18 O18 2.5(4) . .
C31 N31 C18 C17 -176.1(2) . .
C16 C17 C18 O18 -3.4(4) . .
C16 C17 C18 N31 175.1(3) . .
C18 N31 C31 C32 -89.7(3) . .
N31 C31 C32 C32 -68.0(3) . 7_554
O101 Cl2 O100 O100 168.0(5) . 2
O101 Cl2 O100 O100 -34.0(12) 2 2
O104 Cl2 O100 O100 -98.7(6) . 2
O104 Cl2 O100 O100 78.3(6) 2 2