#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:46:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180235 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112129.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_7112129
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_moiety         'C18 H18 Ag Cl N4 O6'
_chemical_formula_sum            'C18 H18 Ag Cl N4 O6'
_chemical_formula_weight         529.68
_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                 113.439(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.799(2)
_cell_length_b                   9.6470(10)
_cell_length_c                   11.2675(11)
_cell_measurement_reflns_used    2349
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.24
_cell_volume                     1974.5(3)
_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_measurement_device_type  'Bruker CCD APEX2'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12809
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.834
_refine_diff_density_min         -2.021
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.029
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_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          0.2424
_refine_ls_wR_factor_ref         0.2558
_reflns_number_gt                1921
_reflns_number_total             2349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00625a.cif
_cod_data_source_block           2
_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               7112129
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 0.0000 0.0979(5) Uani 1 2 d S
Cl1 Cl 0.5000 -0.2792(2) 0.2500 0.0744(6) Uani 1 2 d S
O101 O 0.5471(3) -0.3718(6) 0.3484(6) 0.126(3) Uani 1 1 d .
O102 O 0.5565(5) -0.2449(12) 0.1974(9) 0.097(3) Uani 0.60 1 d P
O10A O 0.4917(13) -0.1574(10) 0.1696(16) 0.131(7) Uani 0.40 1 d P
O11 O 0.7292(2) 0.0524(3) 0.7649(4) 0.0619(10) Uani 1 1 d .
N11 N 0.5582(2) 0.1478(6) 0.1490(4) 0.0678(13) Uani 1 1 d .
C11 C 0.6277(2) 0.2069(5) 0.3726(4) 0.0464(10) Uani 1 1 d .
C12 C 0.5935(3) 0.1114(6) 0.2730(5) 0.0572(12) Uani 1 1 d .
H12 H 0.5955 0.0179 0.2943 0.069 Uiso 1 1 calc R
C13 C 0.5559(3) 0.2803(7) 0.1193(5) 0.0748(17) Uani 1 1 d .
H13 H 0.5309 0.3067 0.0335 0.090 Uiso 1 1 calc R
C14 C 0.5894(4) 0.3817(7) 0.2110(6) 0.0727(16) Uani 1 1 d .
H14 H 0.5884 0.4741 0.1867 0.087 Uiso 1 1 calc R
C15 C 0.6236(3) 0.3439(5) 0.3367(5) 0.0566(12) Uani 1 1 d .
H15 H 0.6446 0.4114 0.3996 0.068 Uiso 1 1 calc R
C16 C 0.6618(2) 0.1569(4) 0.5053(4) 0.0467(10) Uani 1 1 d .
H16 H 0.6604 0.0619 0.5179 0.056 Uiso 1 1 calc R
C17 C 0.6947(2) 0.2339(4) 0.6099(4) 0.0436(9) Uani 1 1 d .
H17 H 0.6982 0.3289 0.5992 0.052 Uiso 1 1 calc R
C18 C 0.7262(2) 0.1774(4) 0.7426(4) 0.0431(9) Uani 1 1 d .
N21 N 0.7495(2) 0.2721(3) 0.8353(3) 0.0448(8) Uani 1 1 d .
H21 H 0.7472 0.3579 0.8134 0.054 Uiso 1 1 calc R
C21 C 0.7788(3) 0.2380(5) 0.9725(4) 0.0516(11) Uani 1 1 d .
H21A H 0.8216 0.2951 1.0185 0.062 Uiso 1 1 calc .
H21B H 0.7942 0.1418 0.9844 0.062 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
N11 Ag1 N11 180.0(4) . 5_655
N11 Ag1 O10A 90.9(3) . 5_655
N11 Ag1 O10A 89.1(3) 5_655 5_655
N11 Ag1 O10A 89.1(3) . .
N11 Ag1 O10A 90.9(3) 5_655 .
O10A Ag1 O10A 180.0(10) 5_655 .
O10A Cl1 O10A 72.1(9) 2_655 .
O10A Cl1 O101 149.3(9) 2_655 2_655
O10A Cl1 O101 98.3(7) . 2_655
O10A Cl1 O101 98.3(7) 2_655 .
O10A Cl1 O101 149.3(9) . .
O101 Cl1 O101 103.3(5) 2_655 .
O10A Cl1 O102 98.7(10) 2_655 .
O10A Cl1 O102 59.4(8) . .
O101 Cl1 O102 101.0(5) 2_655 .
O101 Cl1 O102 94.8(5) . .
O10A Cl1 O102 59.4(8) 2_655 2_655
O10A Cl1 O102 98.7(10) . 2_655
O101 Cl1 O102 94.8(5) 2_655 2_655
O101 Cl1 O102 101.0(5) . 2_655
O102 Cl1 O102 154.5(9) . 2_655
O10A O102 Cl1 58.8(6) . .
Cl1 O10A O102 61.8(8) . .
Cl1 O10A O10A 54.0(5) . 2_655
O102 O10A O10A 89.5(16) . 2_655
Cl1 O10A Ag1 160.7(10) . .
O102 O10A Ag1 101.3(8) . .
O10A O10A Ag1 140.2(7) 2_655 .
C13 N11 C12 118.1(5) . .
C13 N11 Ag1 119.4(4) . .
C12 N11 Ag1 122.4(4) . .
C15 C11 C12 116.4(4) . .
C15 C11 C16 124.7(4) . .
C12 C11 C16 118.9(4) . .
N11 C12 C11 123.3(5) . .
N11 C13 C14 122.6(5) . .
C15 C14 C13 118.7(6) . .
C14 C15 C11 120.9(5) . .
C17 C16 C11 126.2(4) . .
C16 C17 C18 123.6(4) . .
O11 C18 N21 122.9(4) . .
O11 C18 C17 122.4(4) . .
N21 C18 C17 114.7(3) . .
C18 N21 C21 123.2(4) . .
N21 C21 C21 110.6(5) . 7_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.154(4) .
Ag1 N11 2.154(4) 5_655
Ag1 O10A 2.497(12) 5_655
Ag1 O10A 2.497(12) .
Cl1 O10A 1.452(13) 2_655
Cl1 O10A 1.452(13) .
Cl1 O101 1.440(6) 2_655
Cl1 O101 1.440(6) .
Cl1 O102 1.497(9) .
Cl1 O102 1.497(9) 2_655
O102 O10A 1.46(2) .
O10A O10A 1.71(3) 2_655
O11 C18 1.229(5) .
N11 C13 1.317(9) .
N11 C12 1.337(7) .
C11 C15 1.374(7) .
C11 C12 1.400(6) .
C11 C16 1.457(6) .
C13 C14 1.385(9) .
C14 C15 1.355(8) .
C16 C17 1.324(6) .
C17 C18 1.477(6) .
C18 N21 1.325(5) .
N21 C21 1.456(5) .
C21 C21 1.518(10) 7_657
