#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:20:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180422 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209141.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_7209141
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 H3 Ag N O6, H4 N, H2 O'
_chemical_formula_sum            'C8 H9 Ag N2 O7'
_chemical_formula_weight         353.04
_chemical_name_systematic
;
?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.132(3)
_cell_length_b                   6.9261(14)
_cell_length_c                   24.512(5)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      45.21
_cell_measurement_theta_min      2.33
_cell_volume                     2229.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8678
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.8375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.656
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0413
_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)+(0.0376P)²+7.3978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                1654
_reflns_number_total             1954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26659h.txt
_cod_data_source_block           3-42
_cod_database_code               7209141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.74147(3) 0.52582(7) 0.237866(14) 0.0356(2) Uani 1 1 d .
C1 C 0.6280(4) 0.2190(6) 0.42182(19) 0.0222(10) Uani 1 1 d .
C2 C 0.5909(4) 0.2196(6) 0.47501(18) 0.0264(11) Uani 1 1 d .
H2A H 0.6353 0.1972 0.5049 0.032 Uiso 1 1 calc R
C3 C 0.4884(4) 0.2532(7) 0.48358(18) 0.0291(12) Uani 1 1 d .
H3A H 0.4620 0.2566 0.5196 0.035 Uiso 1 1 calc R
C4 C 0.4248(4) 0.2818(6) 0.43962(18) 0.0254(10) Uani 1 1 d .
H4A H 0.3545 0.3061 0.4456 0.030 Uiso 1 1 calc R
C5 C 0.4623(3) 0.2754(6) 0.38633(17) 0.0188(9) Uani 1 1 d .
C6 C 0.5653(3) 0.2429(6) 0.37633(18) 0.0187(9) Uani 1 1 d .
C7 C 0.3873(3) 0.2883(6) 0.33976(18) 0.0215(10) Uani 1 1 d .
C8 C 0.6068(3) 0.2379(6) 0.31883(18) 0.0201(10) Uani 1 1 d .
N1 N 0.7386(3) 0.1981(5) 0.41528(17) 0.0242(9) Uani 1 1 d .
N2 N 0.5120(3) 0.7628(5) 0.30973(15) 0.0241(9) Uani 1 1 d .
H2C H 0.5488 0.6631 0.3142 0.029 Uiso 1 1 d R
H2D H 0.4810 0.7523 0.2794 0.029 Uiso 1 1 d R
H2E H 0.5490 0.8635 0.3096 0.029 Uiso 1 1 d R
H2B H 0.4692 0.7720 0.3356 0.029 Uiso 1 1 d R
O1 O 0.3988(2) 0.1756(5) 0.30053(13) 0.0275(7) Uani 1 1 d .
O2 O 0.3163(2) 0.4127(5) 0.34443(12) 0.0261(7) Uani 1 1 d .
O1W O 0.3617(3) 0.7630(5) 0.39365(14) 0.0308(8) Uani 1 1 d .
H1WA H 0.3575 0.6487 0.3996 0.037 Uiso 1 1 d R
H1WB H 0.3112 0.8268 0.3896 0.037 Uiso 1 1 d R
O3 O 0.6031(2) 0.3908(4) 0.29147(12) 0.0232(7) Uani 1 1 d .
O4 O 0.6405(2) 0.0778(4) 0.30223(12) 0.0255(7) Uani 1 1 d .
O5 O 0.7781(3) 0.2695(5) 0.37476(16) 0.0342(9) Uani 1 1 d .
O6 O 0.7857(3) 0.1138(5) 0.45139(14) 0.0355(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
O4 Ag1 O1 139.91(12) 8_765 3_655
O4 Ag1 O2 111.36(12) 8_765 6_656
O1 Ag1 O2 97.58(11) 3_655 6_656
O4 Ag1 O3 101.45(11) 8_765 .
O1 Ag1 O3 78.29(11) 3_655 .
O2 Ag1 O3 129.90(11) 6_656 .
C2 C1 C6 122.8(5) . .
C2 C1 N1 116.7(4) . .
C6 C1 N1 120.5(4) . .
C3 C2 C1 118.9(4) . .
C3 C2 H2A 120.5 . .
C1 C2 H2A 120.5 . .
C2 C3 C4 119.7(4) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
C3 C4 C5 120.9(5) . .
C3 C4 H4A 119.5 . .
C5 C4 H4A 119.5 . .
C6 C5 C4 120.8(4) . .
C6 C5 C7 120.6(4) . .
C4 C5 C7 118.4(4) . .
C5 C6 C1 116.8(4) . .
C5 C6 C8 121.2(4) . .
C1 C6 C8 122.0(4) . .
O1 C7 O2 125.5(4) . .
O1 C7 C5 117.8(4) . .
O2 C7 C5 116.7(4) . .
O3 C8 O4 125.7(4) . .
O3 C8 C6 117.7(4) . .
O4 C8 C6 116.6(4) . .
O5 N1 O6 124.3(4) . .
O5 N1 C1 117.9(4) . .
O6 N1 C1 117.8(4) . .
H2C N2 H2D 108.4 . .
H2C N2 H2E 110.0 . .
H2D N2 H2E 110.0 . .
H2C N2 H2B 110.0 . .
H2D N2 H2B 110.0 . .
H2E N2 H2B 108.5 . .
C7 O1 Ag1 119.8(3) . 3_645
C7 O2 Ag1 116.7(3) . 6_556
H1WA O1W H1WB 120.4 . .
C8 O3 Ag1 125.8(3) . .
C8 O4 Ag1 127.6(3) . 8_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O4 2.241(3) 8_765
Ag1 O1 2.314(3) 3_655
Ag1 O2 2.377(3) 6_656
Ag1 O3 2.430(3) .
C1 C2 1.392(7) .
C1 C6 1.396(6) .
C1 N1 1.469(6) .
C2 C3 1.381(7) .
C2 H2A 0.9500 .
C3 C4 1.378(7) .
C3 H3A 0.9500 .
C4 C5 1.396(6) .
C4 H4A 0.9500 .
C5 C6 1.393(6) .
C5 C7 1.510(6) .
C6 C8 1.512(6) .
C7 O1 1.248(5) .
C7 O2 1.274(6) .
C8 O3 1.254(5) .
C8 O4 1.261(5) .
N1 O5 1.225(5) .
N1 O6 1.228(5) .
N2 H2C 0.8500 .
N2 H2D 0.8499 .
N2 H2E 0.8500 .
N2 H2B 0.8499 .
O1 Ag1 2.314(3) 3_645
O2 Ag1 2.377(3) 6_556
O1W H1WA 0.8069 .
O1W H1WB 0.8029 .
O4 Ag1 2.241(3) 8_755
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 H2C O3 0.85 2.09 2.875(5) 153.2 .
N2 H2E O4 0.85 1.92 2.764(5) 173.3 1_565
N2 H2D O3 0.85 2.27 3.037(5) 149.9 3_655
N2 H2B O1W 0.85 2.01 2.851(5) 173.1 .
O1W H1WB O2 0.80 2.09 2.828(5) 151.9 8_665
O1W H1WA O2 0.81 2.19 2.774(5) 129.7 .
