#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:16:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205433.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_7205433
loop_
_publ_author_name
'Sun, Di'
'Wei, Zhan-Hua'
'Yang, Cheng-Feng'
'Wang, Dan-Feng'
'Zhang, Na'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 pH-Dependent Ag(i) coordination architectures constructed from
 4-cyanopyridine and phthalic acid: from discrete structure to 2D sheet
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1591
_journal_paper_doi               10.1039/c0ce00539h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C20 H13 Ag N4 O4'
_chemical_formula_sum            'C20 H13 Ag N4 O4'
_chemical_formula_weight         481.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.80(3)
_cell_angle_beta                 87.28(3)
_cell_angle_gamma                84.30(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6399(13)
_cell_length_b                   9.959(2)
_cell_length_c                   14.116(3)
_cell_measurement_reflns_used    8278
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.00
_cell_measurement_theta_min      6.17
_cell_volume                     913.7(3)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7858
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.9044
_exptl_absorpt_correction_T_min  0.8754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0314P)²+0.3004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                3335
_reflns_number_total             3574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00539H.TXT
_cod_data_source_block           p1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205433
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.17742(2) 0.393034(16) 0.494146(10) 0.03236(7) Uani 1 1 d . . .
C1 C -0.3138(3) 0.3840(2) 0.70771(15) 0.0277(4) Uani 1 1 d . . .
H1A H -0.2979 0.2888 0.7051 0.033 Uiso 1 1 calc R . .
C2 C -0.3406(3) 0.4227(2) 0.79674(14) 0.0261(4) Uani 1 1 d . . .
H2A H -0.3458 0.3563 0.8539 0.031 Uiso 1 1 calc R . .
C3 C -0.3596(3) 0.5618(2) 0.80032(13) 0.0223(4) Uani 1 1 d . . .
C4 C -0.3582(3) 0.65561(19) 0.71492(14) 0.0236(4) Uani 1 1 d . . .
H4B H -0.3739 0.7513 0.7156 0.028 Uiso 1 1 calc R . .
C5 C -0.3336(3) 0.6071(2) 0.62892(14) 0.0240(4) Uani 1 1 d . . .
H5A H -0.3340 0.6713 0.5705 0.029 Uiso 1 1 calc R . .
C6 C -0.3741(3) 0.6091(2) 0.89149(15) 0.0299(4) Uani 1 1 d . . .
C7 C -0.1555(3) 0.45470(19) 0.27056(14) 0.0223(4) Uani 1 1 d . . .
H7A H -0.1635 0.5459 0.2827 0.027 Uiso 1 1 calc R . .
C8 C -0.1404(3) 0.4343(2) 0.17637(14) 0.0241(4) Uani 1 1 d . . .
H8A H -0.1386 0.5095 0.1246 0.029 Uiso 1 1 calc R . .
C9 C -0.1278(3) 0.3003(2) 0.15916(13) 0.0242(4) Uani 1 1 d . . .
C10 C -0.1336(3) 0.19267(19) 0.23652(14) 0.0247(4) Uani 1 1 d . . .
H10A H -0.1273 0.1006 0.2263 0.030 Uiso 1 1 calc R . .
C11 C -0.1487(3) 0.22278(19) 0.32887(14) 0.0237(4) Uani 1 1 d . . .
H11A H -0.1514 0.1495 0.3819 0.028 Uiso 1 1 calc R . .
C12 C -0.1086(3) 0.2719(2) 0.06201(15) 0.0347(5) Uani 1 1 d . . .
C13 C 0.1744(3) 0.19804(18) 0.60864(13) 0.0204(4) Uani 1 1 d . . .
C14 C 0.3042(3) 0.14596(17) 0.69632(13) 0.0207(4) Uani 1 1 d . . .
C15 C 0.2222(3) 0.16469(19) 0.78607(14) 0.0270(4) Uani 1 1 d . . .
H15A H 0.0918 0.2124 0.7904 0.032 Uiso 1 1 calc R . .
C16 C 0.3282(4) 0.1146(2) 0.86935(15) 0.0392(6) Uani 1 1 d . . .
H16A H 0.2719 0.1298 0.9301 0.047 Uiso 1 1 calc R . .
C17 C 0.5166(4) 0.0424(3) 0.86352(15) 0.0429(6) Uani 1 1 d . . .
H17A H 0.5889 0.0071 0.9204 0.051 Uiso 1 1 calc R . .
C18 C 0.5992(3) 0.0216(2) 0.77517(15) 0.0310(5) Uani 1 1 d . . .
H18A H 0.7277 -0.0287 0.7716 0.037 Uiso 1 1 calc R . .
C19 C 0.4950(3) 0.07424(17) 0.69082(13) 0.0203(4) Uani 1 1 d . . .
C20 C 0.5991(3) 0.06243(18) 0.59604(13) 0.0193(4) Uani 1 1 d . . .
N1 N -0.3090(2) 0.47306(17) 0.62450(11) 0.0243(3) Uani 1 1 d . . .
N2 N -0.3822(3) 0.6466(2) 0.96372(15) 0.0462(5) Uani 1 1 d . . .
N3 N -0.1595(2) 0.35137(16) 0.34623(11) 0.0202(3) Uani 1 1 d . . .
N4 N -0.0907(4) 0.2490(3) -0.01452(15) 0.0543(6) Uani 1 1 d . . .
O1 O 0.1163(2) 0.32296(13) 0.59492(10) 0.0293(3) Uani 1 1 d . . .
O2 O 0.1261(2) 0.11085(14) 0.56198(10) 0.0275(3) Uani 1 1 d . . .
O3 O 0.5775(2) 0.15159(13) 0.52544(9) 0.0256(3) Uani 1 1 d . . .
O4 O 0.7203(2) -0.05147(13) 0.59947(9) 0.0238(3) Uani 1 1 d . . .
H4A H 0.7790 -0.0562 0.5452 0.029 Uiso 1 1 d R . .
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
_geom_angle_publ_flag
N3 Ag1 N1 158.21(6) . . y
N3 Ag1 O1 118.66(6) . . y
N1 Ag1 O1 83.09(6) . . y
N3 Ag1 Ag1 106.18(5) . 2_566 ?
N1 Ag1 Ag1 83.42(5) . 2_566 ?
O1 Ag1 Ag1 58.49(4) . 2_566 ?
N1 C1 C2 123.67(18) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 C3 117.93(17) . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 H2A 121.0 . . ?
C2 C3 C4 119.25(18) . . ?
C2 C3 C6 120.72(18) . . ?
C4 C3 C6 119.99(18) . . ?
C5 C4 C3 118.68(18) . . ?
C5 C4 H4B 120.7 . . ?
C3 C4 H4B 120.7 . . ?
N1 C5 C4 122.70(17) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
N2 C6 C3 178.9(2) . . ?
N3 C7 C8 123.07(18) . . ?
N3 C7 H7A 118.5 . . ?
C8 C7 H7A 118.5 . . ?
C7 C8 C9 118.15(17) . . ?
C7 C8 H8A 120.9 . . ?
C9 C8 H8A 120.9 . . ?
C10 C9 C8 119.44(18) . . ?
C10 C9 C12 119.69(19) . . ?
C8 C9 C12 120.87(19) . . ?
C11 C10 C9 118.47(18) . . ?
C11 C10 H10A 120.8 . . ?
C9 C10 H10A 120.8 . . ?
N3 C11 C10 122.54(17) . . ?
N3 C11 H11A 118.7 . . ?
C10 C11 H11A 118.7 . . ?
N4 C12 C9 179.0(2) . . ?
O1 C13 O2 126.75(18) . . ?
O1 C13 C14 115.85(16) . . ?
O2 C13 C14 117.22(16) . . ?
C15 C14 C19 119.08(17) . . ?
C15 C14 C13 117.79(17) . . ?
C19 C14 C13 123.03(17) . . ?
C16 C15 C14 120.89(19) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C14 C19 C18 119.72(18) . . ?
C14 C19 C20 121.39(16) . . ?
C18 C19 C20 118.69(17) . . ?
O3 C20 O4 124.78(17) . . ?
O3 C20 C19 122.62(16) . . ?
O4 C20 C19 112.55(15) . . ?
C5 N1 C1 117.73(17) . . ?
C5 N1 Ag1 122.64(13) . . ?
C1 N1 Ag1 117.38(13) . . ?
C11 N3 C7 118.33(17) . . ?
C11 N3 Ag1 121.02(13) . . ?
C7 N3 Ag1 120.64(13) . . ?
C13 O1 Ag1 115.96(13) . . ?
C20 O4 H4A 111.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N3 2.1954(16) . y
Ag1 N1 2.2390(17) . y
Ag1 O1 2.4404(16) . y
Ag1 Ag1 3.3581(10) 2_566 y
C1 N1 1.342(3) . ?
C1 C2 1.377(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.387(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(3) . ?
C3 C6 1.443(3) . ?
C4 C5 1.381(3) . ?
C4 H4B 0.9500 . ?
C5 N1 1.341(3) . ?
C5 H5A 0.9500 . ?
C6 N2 1.144(3) . ?
C7 N3 1.347(2) . ?
C7 C8 1.378(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.391(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(3) . ?
C9 C12 1.446(3) . ?
C10 C11 1.386(3) . ?
C10 H10A 0.9500 . ?
C11 N3 1.340(3) . ?
C11 H11A 0.9500 . ?
C12 N4 1.141(3) . ?
C13 O1 1.249(2) . ?
C13 O2 1.252(2) . ?
C13 C14 1.526(2) . ?
C14 C15 1.391(3) . ?
C14 C19 1.397(3) . ?
C15 C16 1.389(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.398(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.494(3) . ?
C20 O3 1.215(2) . ?
C20 O4 1.319(2) . ?
O4 H4A 0.8500 . ?
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
O4 H4A O2 0.85 1.76 2.5925(19) 164.1 2_656
