#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:46:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180235 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112135.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_7112135
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 N5 O5'
_chemical_formula_weight         520.30
_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                 126.546(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.667(3)
_cell_length_b                   9.4788(15)
_cell_length_c                   13.454(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2117.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1681
_diffrn_reflns_av_sigmaI/netI    0.1961
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13161
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yello'
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Plate like'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2136
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.2897
_refine_ls_R_factor_gt           0.0600
_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)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                467
_reflns_number_total             2136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00625a.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7112135
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 0.0000 0.5000 -0.5000 0.1441(6) Uani 1 2 d SU
O11 O 0.2066(3) 0.4484(6) 0.2031(5) 0.123(2) Uani 1 1 d U
N11 N 0.0486(4) 0.3315(9) -0.3660(8) 0.111(2) Uani 1 1 d U
N31 N 0.2642(4) 0.2429(8) 0.3073(9) 0.113(3) Uani 1 1 d U
H31 H 0.2684 0.1539 0.2998 0.136 Uiso 1 1 calc R
C11 C 0.1156(5) 0.2760(11) -0.1500(11) 0.106(3) Uani 1 1 d U
C12 C 0.0829(5) 0.3708(10) -0.2487(10) 0.107(3) Uani 1 1 d U
H12 H 0.0851 0.4666 -0.2320 0.128 Uiso 1 1 calc R
C13 C 0.0443(6) 0.2010(12) -0.3913(10) 0.119(3) Uani 1 1 d U
H13 H 0.0207 0.1758 -0.4730 0.143 Uiso 1 1 calc R
C14 C 0.0718(6) 0.0971(12) -0.3068(11) 0.146(4) Uani 1 1 d U
H14 H 0.0669 0.0032 -0.3304 0.175 Uiso 1 1 calc R
C15 C 0.1082(5) 0.1326(11) -0.1819(10) 0.129(3) Uani 1 1 d U
H15 H 0.1269 0.0627 -0.1221 0.155 Uiso 1 1 calc R
C16 C 0.1488(5) 0.3277(10) -0.0266(9) 0.097(3) Uani 1 1 d U
H16 H 0.1422 0.4236 -0.0204 0.117 Uiso 1 1 calc R
C17 C 0.1865(6) 0.2568(10) 0.0763(10) 0.097(3) Uani 1 1 d U
H17 H 0.1922 0.1602 0.0716 0.116 Uiso 1 1 calc R
C18 C 0.2220(6) 0.3178(12) 0.2033(11) 0.091(3) Uani 1 1 d U
C31 C 0.3034(7) 0.2952(11) 0.4303(10) 0.145(4) Uani 1 1 d U
C32A C 0.2318(19) 0.222(4) 0.4322(19) 0.105(7) Uani 0.50 1 d PU
C32B C 0.2614(17) 0.314(3) 0.498(4) 0.105(8) Uani 0.50 1 d PU
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'
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) . 5_564
C13 N11 C12 119.3(10) . .
C13 N11 Ag1 125.0(9) . .
C12 N11 Ag1 115.7(7) . .
C18 N31 C31 126.7(10) . .
C18 N31 H31 116.7 . .
C31 N31 H31 116.7 . .
C12 C11 C15 115.4(11) . .
C12 C11 C16 120.0(10) . .
C15 C11 C16 124.5(11) . .
N11 C12 C11 123.7(10) . .
N11 C12 H12 118.1 . .
C11 C12 H12 118.1 . .
N11 C13 C14 123.9(12) . .
N11 C13 H13 118.0 . .
C14 C13 H13 118.0 . .
C13 C14 C15 119.1(12) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C11 C15 C14 118.5(12) . .
C11 C15 H15 120.7 . .
C14 C15 H15 120.7 . .
C17 C16 C11 128.2(11) . .
C17 C16 H16 115.9 . .
C11 C16 H16 115.9 . .
C16 C17 C18 125.7(11) . .
C16 C17 H17 117.1 . .
C18 C17 H17 117.1 . .
O11 C18 N31 121.8(10) . .
O11 C18 C17 114.4(11) . .
N31 C18 C17 123.8(11) . .
N31 C31 C32B 124.9(15) . .
N31 C31 C32A 88.6(10) . .
C32B C31 C32A 40.7(7) . .
C32B C32A C32B 79(3) 7_556 .
C32B C32A C32A 44(2) 7_556 7_556
C32B C32A C32A 34.9(13) . 7_556
C32B C32A C31 125(4) 7_556 .
C32B C32A C31 67(3) . .
C32A C32A C31 93(3) 7_556 .
C32A C32B C32A 101(3) 7_556 .
C32A C32B C32B 57.3(19) 7_556 7_556
C32A C32B C32B 43.9(17) . 7_556
C32A C32B C31 137(3) 7_556 .
C32A C32B C31 72(3) . .
C32B C32B C31 105(3) 7_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.157(8) .
Ag1 N11 2.157(8) 5_564
O11 C18 1.278(10) .
N11 C13 1.271(10) .
N11 C12 1.342(9) .
N31 C18 1.330(9) .
N31 C31 1.429(10) .
N31 H31 0.8600 .
C11 C12 1.400(11) .
C11 C15 1.406(11) .
C11 C16 1.454(11) .
C12 H12 0.9300 .
C13 C14 1.348(11) .
C13 H13 0.9300 .
C14 C15 1.413(10) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.300(9) .
C16 H16 0.9300 .
C17 C18 1.517(11) .
C17 H17 0.9300 .
C31 C32B 1.60(3) .
C31 C32A 1.65(4) .
C32A C32B 0.93(2) 7_556
C32A C32B 1.130(17) .
C32A C32A 1.60(4) 7_556
C32B C32A 0.93(2) 7_556
C32B C32B 1.32(4) 7_556
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 -96(100) 5_564 .
N11 Ag1 N11 C12 86(100) 5_564 .
C13 N11 C12 C11 0.6(14) . .
Ag1 N11 C12 C11 178.2(7) . .
C15 C11 C12 N11 -1.9(14) . .
C16 C11 C12 N11 -177.6(8) . .
C12 N11 C13 C14 0.5(15) . .
Ag1 N11 C13 C14 -176.8(8) . .
N11 C13 C14 C15 -0.3(18) . .
C12 C11 C15 C14 2.0(13) . .
C16 C11 C15 C14 177.5(9) . .
C13 C14 C15 C11 -1.0(16) . .
C12 C11 C16 C17 -174.5(10) . .
C15 C11 C16 C17 10.2(15) . .
C11 C16 C17 C18 178.2(7) . .
C31 N31 C18 O11 -5.7(13) . .
C31 N31 C18 C17 175.8(9) . .
C16 C17 C18 O11 5.5(13) . .
C16 C17 C18 N31 -175.9(10) . .
C18 N31 C31 C32B 86.4(14) . .
C18 N31 C31 C32A 106.1(12) . .
N31 C31 C32A C32B 149(5) . 7_556
C32B C31 C32A C32B -56(4) . 7_556
N31 C31 C32A C32B -155(2) . .
N31 C31 C32A C32A -178(2) . 7_556
C32B C31 C32A C32A -23.4(15) . 7_556
C32B C32A C32B C32A 0.000(7) 7_556 7_556
C31 C32A C32B C32A -136(3) . 7_556
C32A C32A C32B C32B 0.000(6) 7_556 7_556
C31 C32A C32B C32B -136(3) . 7_556
C32B C32A C32B C31 136(3) 7_556 .
C32A C32A C32B C31 136(3) 7_556 .
N31 C31 C32B C32A 118(8) . 7_556
C32A C31 C32B C32A 87(7) . 7_556
N31 C31 C32B C32A 31(2) . .
N31 C31 C32B C32B 61(4) . 7_556
C32A C31 C32B C32B 30(2) . 7_556
