#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:33:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179535 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/04/4500465.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_4500465
loop_
_publ_author_name
'Sun, Di'
'Wei, Zhan-Hua'
'Wang, Dan-Feng'
'Zhang, Na'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Acetonitrile-Templated Assembly of a Laminar Silver(I) Phthalate
 Coordination Polymer
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1427
_journal_paper_doi               10.1021/cg101562p
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         '2(C8 H4 Ag2 O4), C2 H3 N'
_chemical_formula_sum            'C18 H11 Ag4 N O8'
_chemical_formula_weight         800.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                   11.9670(3)
_cell_length_b                   11.9670(3)
_cell_length_c                   28.6669(7)
_cell_measurement_reflns_used    18065
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.01
_cell_measurement_theta_min      6.43
_cell_volume                     4105.36(18)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26817
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    3.806
_exptl_absorpt_correction_T_max  0.8325
_exptl_absorpt_correction_T_min  0.5990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.113
_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     145
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0330
_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)+(0.0542P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                1668
_reflns_number_total             2024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101562p_si_002.cif
_cod_data_source_block           p1
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               4500465
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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 0.76140(3) 1.08769(3) 0.210131(14) 0.04620(16) Uani 1 1 d .
Ag2 Ag 1.36662(3) 1.08385(3) 0.239481(13) 0.04741(16) Uani 1 1 d .
C1 C 0.9987(4) 0.9347(4) 0.07875(17) 0.0495(12) Uani 1 1 d .
H1A H 0.9216 0.9464 0.0725 0.059 Uiso 1 1 calc R
C2 C 1.0699(5) 0.9066(5) 0.04301(18) 0.0662(16) Uani 1 1 d .
H2A H 1.0418 0.8977 0.0122 0.079 Uiso 1 1 calc R
C3 C 1.1823(5) 0.8913(6) 0.0519(2) 0.0669(15) Uani 1 1 d .
H3A H 1.2311 0.8707 0.0272 0.080 Uiso 1 1 calc R
C4 C 1.2241(4) 0.9057(4) 0.0960(2) 0.0550(13) Uani 1 1 d .
H4A H 1.3018 0.8966 0.1015 0.066 Uiso 1 1 calc R
C5 C 1.1541(3) 0.9334(3) 0.13257(16) 0.0373(10) Uani 1 1 d .
C6 C 1.0390(3) 0.9460(3) 0.12388(14) 0.0370(9) Uani 1 1 d .
C7 C 0.9567(3) 0.9682(3) 0.16256(15) 0.0352(9) Uani 1 1 d .
C8 C 1.2081(3) 0.9564(3) 0.17900(16) 0.0333(9) Uani 1 1 d .
C9 C 0.2500 0.2500 0.3286(5) 0.053(3) Uani 1 4 d S
C10 C 0.2500 0.2500 0.3792(5) 0.083(4) Uani 1 4 d S
H10A H 0.1744 0.2658 0.3906 0.124 Uiso 0.25 1 calc PR
H10B H 0.3014 0.3076 0.3906 0.124 Uiso 0.25 1 calc PR
H10C H 0.2741 0.1767 0.3906 0.124 Uiso 0.25 1 calc PR
C11 C 0.2500 0.2500 0.0397(11) 0.195(8) Uani 1 4 d SU
C12 C 0.2500 0.2500 0.0893(7) 0.126(6) Uani 1 4 d S
H12A H 0.1992 0.1919 0.1007 0.189 Uiso 0.25 1 calc PR
H12B H 0.2251 0.3231 0.1007 0.189 Uiso 0.25 1 calc PR
H12C H 0.3257 0.2350 0.1007 0.189 Uiso 0.25 1 calc PR
N1 N 0.2500 0.2500 0.2897(4) 0.068(3) Uani 1 4 d S
N2 N 0.2500 0.2500 0.0041(14) 0.359(9) Uani 1 4 d SU
O1 O 0.8657(2) 1.0118(3) 0.15295(12) 0.0514(8) Uani 1 1 d .
O2 O 0.9870(3) 0.9388(3) 0.20313(11) 0.0464(8) Uani 1 1 d .
O3 O 1.2337(2) 1.0568(2) 0.18673(11) 0.0401(7) Uani 1 1 d .
O4 O 1.2295(2) 0.8769(2) 0.20664(11) 0.0387(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'
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
_geom_angle_publ_flag
O1 Ag1 O4 130.12(11) . 3_655 y
O1 Ag1 O4 149.77(11) . 6_475 y
O4 Ag1 O4 79.00(11) 3_655 6_475 y
O1 Ag1 O4 90.96(11) . 4_575 y
O4 Ag1 O4 76.50(11) 3_655 4_575 y
O4 Ag1 O4 88.56(10) 6_475 4_575 y
O1 Ag1 Ag2 80.27(8) . 6_475 y
O4 Ag1 Ag2 149.02(8) 3_655 6_475 y
O4 Ag1 Ag2 72.28(7) 6_475 6_475 y
O4 Ag1 Ag2 113.45(7) 4_575 6_475 y
O2 Ag2 O3 163.69(11) 6_575 . y
O2 Ag2 O3 107.32(11) 6_575 3_755 y
O3 Ag2 O3 87.46(13) . 3_755 y
O2 Ag2 Ag1 79.60(8) 6_575 6_575 y
O3 Ag2 Ag1 85.55(7) . 6_575 y
O3 Ag2 Ag1 173.00(7) 3_755 6_575 y
C2 C1 C6 120.3(5) . . ?
C2 C1 H1A 119.9 . . ?
C6 C1 H1A 119.9 . . ?
C1 C2 C3 119.9(5) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 C8 117.0(4) . . ?
C6 C5 C8 123.8(4) . . ?
C1 C6 C5 119.6(4) . . ?
C1 C6 C7 118.5(4) . . ?
C5 C6 C7 121.9(4) . . ?
O1 C7 O2 124.9(4) . . ?
O1 C7 C6 119.0(4) . . ?
O2 C7 C6 116.1(4) . . ?
O3 C8 O4 123.9(4) . . ?
O3 C8 C5 115.8(4) . . ?
O4 C8 C5 120.2(4) . . ?
N1 C9 C10 180.000(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 180.000(1) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 O1 Ag1 119.7(3) . . ?
C7 O2 Ag2 122.1(3) . 6_475 ?
C8 O3 Ag2 115.7(3) . . ?
C8 O3 Ag2 106.2(2) . 4_575 ?
Ag2 O3 Ag2 92.76(11) . 4_575 ?
C8 O4 Ag1 114.0(2) . 4_565 ?
C8 O4 Ag1 120.7(3) . 6_575 ?
Ag1 O4 Ag1 100.99(11) 4_565 6_575 ?
C8 O4 Ag1 126.7(2) . 3_755 ?
Ag1 O4 Ag1 103.31(11) 4_565 3_755 ?
Ag1 O4 Ag1 85.59(9) 6_575 3_755 ?
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 O1 2.252(3) . y
Ag1 O4 2.373(3) 3_655 y
Ag1 O4 2.453(3) 6_475 y
Ag1 O4 2.590(3) 4_575 y
Ag1 Ag2 2.8082(5) 6_475 y
Ag2 O2 2.204(3) 6_575 y
Ag2 O3 2.219(3) . y
Ag2 O3 2.518(3) 3_755 y
Ag2 Ag1 2.8082(5) 6_575 ?
C1 C2 1.374(7) . ?
C1 C6 1.387(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.381(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.372(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.408(6) . ?
C5 C8 1.505(6) . ?
C6 C7 1.506(6) . ?
C7 O1 1.239(5) . ?
C7 O2 1.268(5) . ?
C8 O3 1.259(4) . ?
C8 O4 1.264(5) . ?
C9 N1 1.114(14) . ?
C9 C10 1.453(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N2 1.02(5) . ?
C11 C12 1.42(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O2 Ag2 2.204(3) 6_475 ?
O3 Ag2 2.518(3) 4_575 ?
O4 Ag1 2.373(3) 4_565 ?
O4 Ag1 2.453(3) 6_575 ?
O4 Ag1 2.590(3) 3_755 ?
