#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:46:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180235 $
#$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/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/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)
_cod_data_source_file            c4cc00625a.cif
_cod_data_source_block           3
_cod_original_sg_symbol_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_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
