#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:20:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180422 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209139.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_7209139
loop_
_publ_author_name
'Sun, Di'
'Liu, Fu-Jing'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Structural diversity of Ag/3-nitrophthalate coordination polymers
 controlled by solvent and induction agent
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1185
_journal_paper_doi               10.1039/c2ce26659h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C8 H9 Ag2 N3 O6'
_chemical_formula_sum            'C8 H9 Ag2 N3 O6'
_chemical_formula_weight         458.92
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.497(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1277(13)
_cell_length_b                   21.708(4)
_cell_length_c                   7.7585(14)
_cell_measurement_reflns_used    4556
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.152
_cell_measurement_theta_min      5.630
_cell_volume                     1172.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5728
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.369
_exptl_absorpt_correction_T_max  0.5522
_exptl_absorpt_correction_T_min  0.3459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0276
_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)+(0.0378P)²+2.3420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                2002
_reflns_number_total             2042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26659h.txt
_cod_data_source_block           1-30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7209139
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.56258(5) 0.528575(14) 0.67012(4) 0.02312(12) Uani 1 1 d .
Ag2 Ag 0.13355(5) 0.566148(16) 0.54545(5) 0.02886(13) Uani 1 1 d .
C1 C 0.8181(6) 0.7554(2) 1.3456(6) 0.0267(10) Uani 1 1 d .
H1A H 0.8432 0.7881 1.4287 0.032 Uiso 1 1 calc R
C2 C 0.8374(6) 0.76483(19) 1.1768(6) 0.0241(9) Uani 1 1 d .
H2A H 0.8762 0.8037 1.1405 0.029 Uiso 1 1 calc R
C3 C 0.7990(6) 0.71634(19) 1.0605(6) 0.0201(9) Uani 1 1 d .
C4 C 0.7383(5) 0.65856(18) 1.1026(6) 0.0178(8) Uani 1 1 d .
C5 C 0.7194(5) 0.65038(19) 1.2748(6) 0.0181(8) Uani 1 1 d .
C6 C 0.7622(6) 0.6984(2) 1.3970(6) 0.0220(9) Uani 1 1 d .
H6A H 0.7529 0.6920 1.5159 0.026 Uiso 1 1 calc R
C7 C 0.6542(6) 0.5903(2) 1.3383(6) 0.0216(9) Uani 1 1 d .
C8 C 0.6948(5) 0.60743(18) 0.9668(5) 0.0168(8) Uani 1 1 d .
N1 N 0.8395(5) 0.72546(17) 0.8843(5) 0.0232(8) Uani 1 1 d .
N2 N 0.1605(5) 0.55652(17) 0.8204(5) 0.0241(8) Uani 1 1 d .
H2B H 0.0457 0.5649 0.8486 0.036 Uiso 1 1 calc R
H2C H 0.2511 0.5832 0.8780 0.036 Uiso 1 1 calc R
H2D H 0.1962 0.5172 0.8531 0.036 Uiso 1 1 calc R
N3 N 0.1389(5) 0.59283(18) 0.2832(5) 0.0283(8) Uani 1 1 d .
H3A H 0.2580 0.5859 0.2627 0.042 Uiso 1 1 calc R
H3B H 0.1101 0.6336 0.2687 0.042 Uiso 1 1 calc R
H3C H 0.0508 0.5704 0.2058 0.042 Uiso 1 1 calc R
O1 O 0.5255(4) 0.56164(13) 1.2321(4) 0.0228(6) Uani 1 1 d .
O2 O 0.7297(4) 0.57464(15) 1.4911(4) 0.0301(7) Uani 1 1 d .
O3 O 0.5490(4) 0.61497(13) 0.8463(4) 0.0224(6) Uani 1 1 d .
O4 O 0.8053(4) 0.56262(13) 0.9854(4) 0.0216(6) Uani 1 1 d .
O5 O 0.9101(5) 0.68296(15) 0.8196(4) 0.0311(7) Uani 1 1 d .
O6 O 0.8038(5) 0.77558(15) 0.8132(5) 0.0375(8) 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'
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'
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
O1 Ag1 O2 145.36(12) 3_667 1_554
O1 Ag1 O3 117.00(11) 3_667 .
O2 Ag1 O3 95.68(11) 1_554 .
O1 Ag1 Ag1 83.10(8) 3_667 3_666
O2 Ag1 Ag1 74.09(9) 1_554 3_666
O3 Ag1 Ag1 147.05(7) . 3_666
O1 Ag1 Ag2 90.33(8) 3_667 .
O2 Ag1 Ag2 107.92(8) 1_554 .
O3 Ag1 Ag2 78.98(7) . .
Ag1 Ag1 Ag2 74.871(15) 3_666 .
N2 Ag2 N3 168.20(15) . .
N2 Ag2 Ag1 77.96(10) . .
N3 Ag2 Ag1 98.59(10) . .
C2 C1 C6 120.5(4) . .
C2 C1 H1A 119.8 . .
C6 C1 H1A 119.8 . .
C1 C2 C3 117.9(4) . .
C1 C2 H2A 121.0 . .
C3 C2 H2A 121.0 . .
C2 C3 C4 124.4(4) . .
C2 C3 N1 117.1(4) . .
C4 C3 N1 118.3(4) . .
C5 C4 C3 116.3(4) . .
C5 C4 C8 122.0(4) . .
C3 C4 C8 121.7(4) . .
C4 C5 C6 120.4(4) . .
C4 C5 C7 122.0(4) . .
C6 C5 C7 117.6(4) . .
C1 C6 C5 120.4(4) . .
C1 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
O2 C7 O1 126.5(4) . .
O2 C7 C5 116.8(4) . .
O1 C7 C5 116.7(4) . .
O4 C8 O3 126.5(4) . .
O4 C8 C4 117.7(3) . .
O3 C8 C4 115.9(3) . .
O5 N1 O6 123.8(4) . .
O5 N1 C3 117.8(3) . .
O6 N1 C3 118.4(4) . .
Ag2 N2 H2B 109.5 . .
Ag2 N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
Ag2 N2 H2D 109.5 . .
H2B N2 H2D 109.5 . .
H2C N2 H2D 109.5 . .
Ag2 N3 H3A 109.5 . .
Ag2 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
Ag2 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
C7 O1 Ag1 115.4(3) . 3_667
C7 O2 Ag1 122.3(3) . 1_556
C8 O3 Ag1 101.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.239(3) 3_667
Ag1 O2 2.251(3) 1_554
Ag1 O3 2.335(3) .
Ag1 Ag1 2.8783(8) 3_666
Ag1 Ag2 3.1101(7) .
Ag2 N2 2.110(4) .
Ag2 N3 2.124(4) .
C1 C2 1.362(6) .
C1 C6 1.383(6) .
C1 H1A 0.9500 .
C2 C3 1.375(6) .
C2 H2A 0.9500 .
C3 C4 1.388(6) .
C3 N1 1.471(5) .
C4 C5 1.383(6) .
C4 C8 1.515(6) .
C5 C6 1.398(6) .
C5 C7 1.502(6) .
C6 H6A 0.9500 .
C7 O2 1.239(5) .
C7 O1 1.257(5) .
C8 O4 1.240(5) .
C8 O3 1.250(5) .
N1 O5 1.211(5) .
N1 O6 1.222(5) .
N2 H2B 0.9100 .
N2 H2C 0.9100 .
N2 H2D 0.9100 .
N3 H3A 0.9100 .
N3 H3B 0.9100 .
N3 H3C 0.9100 .
O1 Ag1 2.239(3) 3_667
O2 Ag1 2.251(3) 1_556
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
N2 H2B O4 0.91 2.20 3.077(5) 160.9 1_455
N2 H2C O3 0.91 2.30 3.013(5) 135.5 .
N2 H2D O4 0.91 2.14 2.977(5) 152.3 3_667
N3 H3C O4 0.91 2.17 3.007(5) 152.2 1_454
N3 H3A O1 0.91 2.04 2.947(5) 173.7 1_554
N3 H3B O6 0.91 2.39 3.079(5) 132.6 4_575
