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#$Date: 2016-03-26 21:17:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180472 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/41/7214169.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_7214169
loop_
_publ_author_name
'Zhao, Ya-Qin'
'Fang, Ming-Xiang'
'Xu, Zheng-Hu'
'Wang, Xing-Po'
'Wang, Su-Na'
'Han, Lu-Lu'
'Li, Xiao-Yu'
'Sun, Di'
_publ_section_title
;
 Construction of a crystalline Ag(i) coordination polymer based on a new
 ligand generated from unusual in situ aza-Michael addition reaction
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              3015
_journal_paper_doi               10.1039/c4ce00087k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C6 H6 Ag N3 O4'
_chemical_formula_weight         292.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.380(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.047(2)
_cell_length_b                   8.016(2)
_cell_length_c                   12.733(4)
_cell_measurement_temperature    298(2)
_cell_volume                     817.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3518
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.456
_exptl_absorpt_correction_T_max  0.7912
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0201P)²+1.6438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                1316
_reflns_number_total             1428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00087k.txt
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7214169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.46034(4) 0.73247(5) 0.45525(2) 0.04744(14) Uani 1 1 d .
C1 C 0.4353(4) 0.8189(5) 0.6997(3) 0.0378(9) Uani 1 1 d .
H1 H 0.3193 0.8139 0.6936 0.045 Uiso 1 1 calc R
C2 C 0.6835(4) 0.8289(5) 0.7662(3) 0.0347(8) Uani 1 1 d .
H2 H 0.7787 0.8318 0.8136 0.042 Uiso 1 1 calc R
C3 C 0.9141(4) 1.0187(4) 0.6163(2) 0.0264(7) Uani 1 1 d .
C4 C 0.8259(4) 0.8480(4) 0.5980(2) 0.0252(7) Uani 1 1 d .
H4 H 0.7815 0.8435 0.5237 0.030 Uiso 1 1 calc R
C5 C 0.9442(4) 0.7031(4) 0.6176(3) 0.0300(7) Uani 1 1 d .
H5A H 0.9888 0.7044 0.6911 0.036 Uiso 1 1 calc R
H5B H 1.0370 0.7177 0.5750 0.036 Uiso 1 1 calc R
C6 C 0.8645(4) 0.5340(4) 0.5926(3) 0.0274(7) Uani 1 1 d .
N1 N 0.5228(3) 0.8276(4) 0.6179(2) 0.0323(7) Uani 1 1 d .
N2 N 0.5288(3) 0.8180(4) 0.7932(2) 0.0360(7) Uani 1 1 d .
N3 N 0.6830(3) 0.8348(3) 0.66201(19) 0.0239(6) Uani 1 1 d .
O1 O 0.8156(3) 1.1400(3) 0.6238(2) 0.0377(6) Uani 1 1 d .
O2 O 1.0667(3) 1.0266(3) 0.61957(19) 0.0353(6) Uani 1 1 d .
O3 O 0.9507(3) 0.4141(3) 0.6350(2) 0.0423(6) Uani 1 1 d .
H3 H 0.8971 0.3272 0.6279 0.064 Uiso 1 1 calc R
O4 O 0.7345(3) 0.5171(3) 0.5361(2) 0.0466(7) Uani 1 1 d .
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
N1 Ag1 N2 151.01(11) . 4_575
N1 Ag1 O4 108.38(10) . 3_666
N2 Ag1 O4 95.98(11) 4_575 3_666
N1 Ag1 O1 109.96(10) . 3_676
N2 Ag1 O1 89.37(10) 4_575 3_676
O4 Ag1 O1 79.43(8) 3_666 3_676
N1 C1 N2 113.8(3) . .
N1 C1 H1 123.1 . .
N2 C1 H1 123.1 . .
N2 C2 N3 110.3(3) . .
N2 C2 H2 124.9 . .
N3 C2 H2 124.9 . .
O2 C3 O1 126.2(3) . .
O2 C3 C4 119.6(3) . .
O1 C3 C4 114.2(3) . .
N3 C4 C5 111.5(3) . .
N3 C4 C3 110.5(3) . .
C5 C4 C3 112.5(3) . .
N3 C4 H4 107.4 . .
C5 C4 H4 107.4 . .
C3 C4 H4 107.4 . .
C4 C5 C6 113.9(3) . .
C4 C5 H5A 108.8 . .
C6 C5 H5A 108.8 . .
C4 C5 H5B 108.8 . .
C6 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
O4 C6 O3 124.7(3) . .
O4 C6 C5 122.9(3) . .
O3 C6 C5 112.4(3) . .
C1 N1 N3 103.5(3) . .
C1 N1 Ag1 129.1(2) . .
N3 N1 Ag1 121.5(2) . .
C2 N2 C1 103.4(3) . .
C2 N2 Ag1 125.0(2) . 4_576
C1 N2 Ag1 130.9(2) . 4_576
C2 N3 N1 109.0(3) . .
C2 N3 C4 128.8(3) . .
N1 N3 C4 122.3(2) . .
C3 O1 Ag1 143.5(2) . 3_676
C6 O3 H3 109.5 . .
C6 O4 Ag1 123.9(2) . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.220(3) .
Ag1 N2 2.223(3) 4_575
Ag1 O4 2.550(3) 3_666
Ag1 O1 2.563(2) 3_676
C1 N1 1.312(4) .
C1 N2 1.347(4) .
C1 H1 0.9300 .
C2 N2 1.324(4) .
C2 N3 1.328(4) .
C2 H2 0.9300 .
C3 O2 1.226(4) .
C3 O1 1.264(4) .
C3 C4 1.549(4) .
C4 N3 1.474(4) .
C4 C5 1.508(5) .
C4 H4 0.9800 .
C5 C6 1.521(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O4 1.220(4) .
C6 O3 1.275(4) .
N1 N3 1.358(4) .
N2 Ag1 2.223(3) 4_576
O1 Ag1 2.563(2) 3_676
O3 H3 0.8200 .
O4 Ag1 2.550(3) 3_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O1 0.82 1.64 2.450(3) 171.0 1_545
