#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:46:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180235 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112130.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_7112130
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            'C54 H54 Ag3 Cl3 N12 O18'
_chemical_formula_weight         1589.05
_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                 107.503(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6773(15)
_cell_length_b                   9.6611(7)
_cell_length_c                   30.357(2)
_cell_measurement_reflns_used    5391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.41
_cell_volume                     5783.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1099
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            33871
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.665
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0605
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                3877
_reflns_number_total             5391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00625a.cif
_cod_data_source_block           2'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7112130
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 0.5000 0.0000 0.0477(3) Uani 1 2 d S
Ag2 Ag 0.99134(3) 1.02512(6) 0.338721(17) 0.0516(2) Uani 1 1 d .
Cl1 Cl 0.92984(8) 0.77496(16) 0.40390(5) 0.0401(4) Uani 1 1 d .
O101 O 0.9088(2) 0.7781(5) 0.44512(14) 0.0543(13) Uani 1 1 d .
O102 O 0.9999(3) 0.8126(8) 0.41515(16) 0.0770(19) Uani 1 1 d .
O103 O 0.8893(3) 0.8701(5) 0.37077(15) 0.0566(14) Uani 1 1 d .
O104 O 0.9227(3) 0.6384(5) 0.38545(18) 0.0666(15) Uani 1 1 d .
Cl2 Cl 1.0000 1.2630(3) 0.2500 0.1049(15) Uani 1 2 d S
O201 O 1.0454(8) 1.1987(18) 0.2386(7) 0.47(2) Uani 1 1 d .
O202 O 0.9607(4) 1.3450(8) 0.2129(2) 0.101(2) Uani 1 1 d .
O21A O 0.7503(2) 0.9176(4) 0.42168(13) 0.0356(10) Uani 1 1 d .
O11A O 0.7289(2) 0.5642(4) 0.22859(13) 0.0412(11) Uani 1 1 d .
O11B O 0.7997(2) 0.9089(4) 0.09259(13) 0.0366(10) Uani 1 1 d .
N11A N 0.5684(2) 0.6639(5) 0.03383(15) 0.0364(12) Uani 1 1 d .
C11A C 0.6594(3) 0.7355(5) 0.10070(17) 0.0252(12) Uani 1 1 d .
C12A C 0.6193(3) 0.6341(6) 0.07154(18) 0.0304(13) Uani 1 1 d .
H12A H 0.6290 0.5415 0.0790 0.036 Uiso 1 1 calc R
C13A C 0.5550(3) 0.7982(6) 0.02251(19) 0.0357(14) Uani 1 1 d .
H13A H 0.5200 0.8204 -0.0039 0.043 Uiso 1 1 calc R
C14A C 0.5918(3) 0.9024(6) 0.04904(18) 0.0341(14) Uani 1 1 d .
H14A H 0.5817 0.9940 0.0403 0.041 Uiso 1 1 calc R
C15A C 0.6435(3) 0.8728(6) 0.08842(18) 0.0294(13) Uani 1 1 d .
H15A H 0.6678 0.9439 0.1067 0.035 Uiso 1 1 calc R
C16A C 0.7159(3) 0.6882(5) 0.14150(17) 0.0257(12) Uani 1 1 d .
H16A H 0.7099 0.5905 0.1479 0.031 Uiso 1 1 calc R
C17A C 0.7317(3) 0.7742(5) 0.18666(16) 0.0204(11) Uani 1 1 d .
H17A H 0.7035 0.8575 0.1830 0.024 Uiso 1 1 calc R
C18A C 0.7316(3) 0.6910(5) 0.22908(17) 0.0241(11) Uani 1 1 d .
N21A N 0.5376(2) 0.6785(5) 0.39007(16) 0.0358(12) Uani 1 1 d .
C21A C 0.6337(3) 0.7420(5) 0.45458(16) 0.0258(12) Uani 1 1 d .
C22A C 0.5937(3) 0.6454(6) 0.42437(17) 0.0282(12) Uani 1 1 d .
H22A H 0.6065 0.5529 0.4282 0.034 Uiso 1 1 calc R
C23A C 0.5182(3) 0.8108(7) 0.3854(2) 0.0393(15) Uani 1 1 d .
H23A H 0.4798 0.8347 0.3614 0.047 Uiso 1 1 calc R
C24A C 0.5528(3) 0.9139(7) 0.4148(2) 0.0447(16) Uani 1 1 d .
H24A H 0.5370 1.0046 0.4115 0.054 Uiso 1 1 calc R
C25A C 0.6116(3) 0.8788(6) 0.44914(18) 0.0318(13) Uani 1 1 d .
H25A H 0.6364 0.9469 0.4687 0.038 Uiso 1 1 calc R
C26A C 0.7001(3) 0.6964(5) 0.48742(16) 0.0230(11) Uani 1 1 d .
H26A H 0.6968 0.6000 0.4966 0.028 Uiso 1 1 calc R
C27A C 0.7641(3) 0.7150(5) 0.46955(16) 0.0212(11) Uani 1 1 d .
H27A H 0.7877 0.6273 0.4689 0.025 Uiso 1 1 calc R
C28A C 0.7480(3) 0.7920(5) 0.42391(16) 0.0233(11) Uani 1 1 d .
N31A N 0.7380(2) 0.7661(5) 0.26688(14) 0.0294(11) Uani 1 1 d .
H31A H 0.7351 0.8548 0.2645 0.035 Uiso 1 1 calc R
N32A N 0.7297(2) 0.7097(5) 0.38649(14) 0.0324(11) Uani 1 1 d .
H32A H 0.7294 0.6214 0.3902 0.039 Uiso 1 1 calc R
C31A C 0.7497(4) 0.7022(7) 0.31228(19) 0.0423(16) Uani 1 1 d .
H31B H 0.7975 0.7092 0.3293 0.051 Uiso 1 1 calc .
H31C H 0.7382 0.6048 0.3083 0.051 Uiso 1 1 calc .
C32A C 0.7101(4) 0.7666(8) 0.33894(18) 0.0505(19) Uani 1 1 d .
H32B H 0.6623 0.7500 0.3240 0.061 Uiso 1 1 calc .
H32C H 0.7176 0.8659 0.3402 0.061 Uiso 1 1 calc .
N11B N 0.9519(3) 0.8605(6) 0.29025(16) 0.0412(13) Uani 1 1 d .
C11B C 0.8650(3) 0.7745(5) 0.22407(17) 0.0246(12) Uani 1 1 d .
C12B C 0.8999(3) 0.8799(6) 0.25150(19) 0.0329(14) Uani 1 1 d .
H12B H 0.8868 0.9704 0.2427 0.039 Uiso 1 1 calc R
C13B C 0.9710(3) 0.7283(7) 0.3023(2) 0.0445(17) Uani 1 1 d .
H13B H 1.0070 0.7125 0.3289 0.053 Uiso 1 1 calc R
C14B C 0.9395(4) 0.6179(7) 0.2770(2) 0.0486(18) Uani 1 1 d .
H14B H 0.9543 0.5284 0.2861 0.058 Uiso 1 1 calc R
C15B C 0.8853(3) 0.6392(6) 0.23760(19) 0.0372(15) Uani 1 1 d .
H15B H 0.8628 0.5644 0.2204 0.045 Uiso 1 1 calc R
C16B C 0.8051(3) 0.8066(5) 0.18347(16) 0.0229(11) Uani 1 1 d .
H16B H 0.8073 0.9036 0.1746 0.027 Uiso 1 1 calc R
C17B C 0.7900(3) 0.7146(5) 0.14015(16) 0.0200(11) Uani 1 1 d .
H17B H 0.8169 0.6293 0.1465 0.024 Uiso 1 1 calc R
C18B C 0.7947(3) 0.7849(5) 0.09587(17) 0.0256(12) Uani 1 1 d .
N21B N 0.7902(2) 0.6955(5) 0.06150(14) 0.0313(11) Uani 1 1 d .
H21B H 0.7899 0.6082 0.0670 0.038 Uiso 1 1 calc R
C21B C 0.7860(3) 0.7414(6) 0.01504(18) 0.0343(14) Uani 1 1 d .
H21A H 0.8086 0.6744 0.0010 0.041 Uiso 1 1 calc .
H21C H 0.8096 0.8290 0.0169 0.041 Uiso 1 1 calc .
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
N11A Ag1 N11A 180.0(2) 5_665 .
N21A Ag2 N11B 175.25(19) 3 .
O104 Cl1 O103 110.4(3) . .
O104 Cl1 O102 107.9(4) . .
O103 Cl1 O102 109.9(4) . .
O104 Cl1 O101 109.7(3) . .
O103 Cl1 O101 109.3(3) . .
O102 Cl1 O101 109.6(3) . .
O201 Cl2 O201 121(2) 2_755 .
O201 Cl2 O202 110.7(11) 2_755 2_755
O201 Cl2 O202 101.4(6) . 2_755
O201 Cl2 O202 101.4(6) 2_755 .
O201 Cl2 O202 110.7(11) . .
O202 Cl2 O202 112.0(6) 2_755 .
C12A N11A C13A 118.3(5) . .
C12A N11A Ag1 119.0(4) . .
C13A N11A Ag1 121.9(4) . .
C15A C11A C12A 116.6(5) . .
C15A C11A C16A 125.2(5) . .
C12A C11A C16A 118.3(5) . .
N11A C12A C11A 123.6(5) . .
N11A C13A C14A 121.5(5) . .
C13A C14A C15A 120.6(5) . .
C14A C15A C11A 119.4(5) . .
C11A C16A C17A 118.2(4) . .
C11A C16A C17B 117.1(4) . .
C17A C16A C17B 89.3(4) . .
C18A C17A C16A 114.4(4) . .
C18A C17A C16B 113.7(4) . .
C16A C17A C16B 90.1(4) . .
O11A C18A N31A 123.2(5) . .
O11A C18A C17A 122.0(5) . .
N31A C18A C17A 114.7(4) . .
C23A N21A C22A 118.1(5) . .
C23A N21A Ag2 121.9(4) . 3_445
C22A N21A Ag2 119.3(4) . 3_445
C22A C21A C25A 116.7(5) . .
C22A C21A C26A 119.0(5) . .
C25A C21A C26A 124.1(5) . .
N21A C22A C21A 123.7(5) . .
N21A C23A C24A 122.7(5) . .
C23A C24A C25A 118.4(6) . .
C24A C25A C21A 120.3(5) . .
C21A C26A C27A 120.5(4) . 7_666
C21A C26A C27A 115.5(4) . .
C27A C26A C27A 89.4(4) 7_666 .
C28A C27A C26A 114.6(4) . 7_666
C28A C27A C26A 113.0(4) . .
C26A C27A C26A 90.6(4) 7_666 .
O21A C28A N32A 123.3(5) . .
O21A C28A C27A 122.5(5) . .
N32A C28A C27A 114.2(5) . .
C18A N31A C31A 121.9(5) . .
C28A N32A C32A 121.9(5) . .
N31A C31A C32A 112.5(5) . .
C31A C32A N32A 110.4(5) . .
C12B N11B C13B 117.4(5) . .
C12B N11B Ag2 122.2(4) . .
C13B N11B Ag2 119.4(4) . .
C12B C11B C15B 117.3(5) . .
C12B C11B C16B 120.0(5) . .
C15B C11B C16B 122.6(5) . .
N11B C12B C11B 124.1(6) . .
N11B C13B C14B 122.3(5) . .
C13B C14B C15B 119.7(6) . .
C14B C15B C11B 119.1(5) . .
C11B C16B C17B 119.3(4) . .
C11B C16B C17A 118.8(4) . .
C17B C16B C17A 89.2(4) . .
C18B C17B C16B 116.3(4) . .
C18B C17B C16A 114.5(4) . .
C16B C17B C16A 91.1(4) . .
O11B C18B N21B 124.3(5) . .
O11B C18B C17B 122.7(5) . .
N21B C18B C17B 113.0(4) . .
C18B N21B C21B 122.0(5) . .
N21B C21B C21B 112.5(6) . 7_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11A 2.165(4) 5_665
Ag1 N11A 2.165(4) .
Ag2 N21A 2.155(5) 3
Ag2 N11B 2.154(5) .
Cl1 O104 1.423(5) .
Cl1 O103 1.432(4) .
Cl1 O102 1.431(5) .
Cl1 O101 1.444(5) .
Cl2 O201 1.258(15) 2_755
Cl2 O201 1.258(15) .
Cl2 O202 1.417(7) 2_755
Cl2 O202 1.417(7) .
O21A C28A 1.218(6) .
O11A C18A 1.226(6) .
O11B C18B 1.209(6) .
N11A C12A 1.333(7) .
N11A C13A 1.350(7) .
C11A C15A 1.390(7) .
C11A C12A 1.410(7) .
C11A C16A 1.495(7) .
C13A C14A 1.368(8) .
C14A C15A 1.373(7) .
C16A C17A 1.551(6) .
C16A C17B 1.566(7) .
C17A C18A 1.518(7) .
C17A C16B 1.581(7) .
C18A N31A 1.330(7) .
N21A C23A 1.334(8) .
N21A C22A 1.343(7) .
N21A Ag2 2.155(5) 3_445
C21A C22A 1.393(7) .
C21A C25A 1.392(8) .
C21A C26A 1.500(7) .
C23A C24A 1.384(9) .
C24A C25A 1.384(8) .
C26A C27A 1.551(6) 7_666
C26A C27A 1.586(8) .
C27A C28A 1.519(6) .
C27A C26A 1.551(6) 7_666
C28A N32A 1.345(7) .
N31A C31A 1.462(7) .
N32A C32A 1.483(6) .
C31A C32A 1.453(9) .
N11B C12B 1.347(7) .
N11B C13B 1.354(8) .
C11B C12B 1.375(7) .
C11B C15B 1.396(8) .
C11B C16B 1.494(7) .
C13B C14B 1.361(9) .
C14B C15B 1.387(8) .
C16B C17B 1.539(6) .
C17B C18B 1.535(7) .
C18B N21B 1.336(7) .
N21B C21B 1.456(7) .
C21B C21B 1.503(12) 7_665
