#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:03:51 +0100 (Sat 04 de Feb de 2017) $
#$Revision: 191673 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/12/7041228.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_7041228
loop_
_publ_author_name
'Liu, Lei-Lei'
'Chen, Jing'
'Yu, Cai-Xia'
'Lv, Wen-Xing'
'Yu, Hui-Ying'
'Cui, Xiao-Qing'
'Liu, Lin'
_publ_section_title
;
 A novel Ag(i)-calix[4]arene coordination polymer for the sensitive
 detection and efficient photodegradation of nitrobenzene in aqueous
 solution.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              178
_journal_page_last               185
_journal_paper_doi               10.1039/c6dt03990a
_journal_volume                  46
_journal_year                    2016
_chemical_formula_moiety         'C26 H22 Ag N3 O5'
_chemical_formula_sum            'C26 H22 Ag N3 O5'
_chemical_formula_weight         564.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-22 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 129.073(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.7874(10)
_cell_length_b                   11.7457(7)
_cell_length_c                   17.5147(9)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2837
_cell_measurement_theta_min      2.8153
_cell_volume                     4438.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  bruker-CCD
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11329
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.8395
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.573
_refine_diff_density_min         -3.443
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2903
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.1167
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0097P)²+741.3509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2863
_refine_ls_wR_factor_ref         0.2873
_reflns_number_gt                2735
_reflns_number_total             2903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03990a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7041228.cif.'
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7041228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.22588(4) 0.35294(7) 0.42992(6) 0.0192(2) Uani 1 1 d .
O1 O 0.0650(3) 0.2092(6) -0.2360(5) 0.0142(17) Uani 1 1 d .
O2 O 0.0681(3) 0.1824(7) -0.0342(5) 0.020(2) Uani 1 1 d .
O3 O 0.4016(4) 0.3538(9) 0.4878(7) 0.040(3) Uani 1 1 d .
O4 O 0.3019(4) 0.3798(9) 0.3923(6) 0.036(3) Uani 1 1 d .
O5 O 0.3441(4) 0.2521(8) 0.5077(5) 0.0275(7) Uani 1 1 d U
C1 C 0.2490(5) -0.0430(11) -0.1135(8) 0.025(3) Uani 1 1 d .
H1A H 0.2877 -0.0748 -0.0842 0.030 Uiso 1 1 calc R
C2 C 0.2210(4) 0.0230(9) -0.1975(6) 0.014(2) Uani 1 1 d .
H2A H 0.2419 0.0388 -0.2217 0.016 Uiso 1 1 calc R
C3 C 0.1618(5) 0.0652(10) -0.2452(7) 0.025(3) Uani 1 1 d .
H3A H 0.1417 0.1054 -0.3037 0.030 Uiso 1 1 calc R
C4 C 0.1323(4) 0.0460(9) -0.2029(7) 0.018(3) Uani 1 1 d .
C5 C 0.1642(5) -0.0157(10) -0.1193(8) 0.021(3) Uani 1 1 d .
H5A H 0.1454 -0.0273 -0.0910 0.025 Uiso 1 1 calc R
C6 C 0.0680(5) 0.0929(11) -0.2518(9) 0.027(3) Uani 1 1 d .
H6A H 0.0428 0.0802 -0.3221 0.033 Uiso 1 1 calc R
H6B H 0.0498 0.0497 -0.2286 0.033 Uiso 1 1 calc R
C7 C 0.1080(4) 0.2815(9) -0.2277(7) 0.015(2) Uani 1 1 d .
C8 C 0.1009(4) 0.3210(9) -0.3073(7) 0.013(2) Uani 1 1 d U
C9 C 0.1476(5) 0.3845(10) -0.2948(8) 0.022(3) Uani 1 1 d .
H9A H 0.1430 0.4104 -0.3492 0.027 Uiso 1 1 calc R
C10 C 0.2016(5) 0.4094(10) -0.1995(8) 0.025(3) Uani 1 1 d .
H10A H 0.2342 0.4479 -0.1902 0.030 Uiso 1 1 calc R
C11 C 0.2060(5) 0.3764(10) -0.1202(9) 0.023(3) Uani 1 1 d .
H11A H 0.2408 0.3964 -0.0570 0.028 Uiso 1 1 calc R
C12 C 0.1588(4) 0.3130(9) -0.1334(7) 0.014(2) Uani 1 1 d .
C13 C 0.0411(5) 0.2987(10) -0.4112(7) 0.018(3) Uani 1 1 d .
H13A H 0.0340 0.2173 -0.4222 0.022 Uiso 1 1 calc R
H13B H 0.0447 0.3291 -0.4590 0.022 Uiso 1 1 calc R
C14 C 0.1589(5) 0.2845(10) -0.0468(7) 0.018(3) Uani 1 1 d .
H14A H 0.1525 0.2035 -0.0461 0.021 Uiso 1 1 calc R
H14B H 0.1988 0.3045 0.0150 0.021 Uiso 1 1 calc R
C15 C 0.1086(4) 0.3494(10) -0.0579(7) 0.017(3) Uani 1 1 d .
C16 C 0.1022(5) 0.4667(10) -0.0732(7) 0.019(3) Uani 1 1 d .
H16A H 0.1316 0.5047 -0.0731 0.023 Uiso 1 1 calc R
C17 C 0.0555(5) 0.5295(10) -0.0882(8) 0.025(3) Uani 1 1 d .
H17A H 0.0543 0.6079 -0.0965 0.030 Uiso 1 1 calc R
C18 C 0.0097(4) 0.4758(9) -0.0912(7) 0.016(2) Uani 1 1 d .
H18A H -0.0229 0.5172 -0.1030 0.020 Uiso 1 1 calc R
C19 C 0.0139(5) 0.3561(10) -0.0757(8) 0.022(3) Uani 1 1 d .
C20 C 0.0638(5) 0.2960(10) -0.0529(7) 0.016(3) Uani 1 1 d .
C21 C 0.1184(5) 0.1529(11) 0.0671(7) 0.022(3) Uani 1 1 d .
H21A H 0.1565 0.1871 0.0865 0.026 Uiso 1 1 calc R
H21B H 0.1239 0.0710 0.0724 0.026 Uiso 1 1 calc R
C22 C 0.1518(4) 0.2550(9) 0.2191(6) 0.014(2) Uani 1 1 d .
H22A H 0.1874 0.2758 0.2281 0.017 Uiso 1 1 calc R
C23 C 0.1069(5) 0.1922(10) 0.1354(7) 0.021(3) Uani 1 1 d .
C24 C 0.0523(5) 0.1728(10) 0.1195(7) 0.021(3) Uani 1 1 d .
H24A H 0.0202 0.1345 0.0630 0.025 Uiso 1 1 calc R
C25 C 0.0442(5) 0.2095(10) 0.1865(7) 0.020(3) Uani 1 1 d .
H25A H 0.0071 0.1967 0.1751 0.024 Uiso 1 1 calc R
C26 C 0.0925(5) 0.2653(11) 0.2697(8) 0.023(3) Uani 1 1 d .
H26A H 0.0877 0.2887 0.3153 0.028 Uiso 1 1 calc R
N1 N 0.2206(4) -0.0621(8) -0.0730(5) 0.0134(19) Uani 1 1 d U
N2 N 0.1468(4) 0.2875(8) 0.2882(6) 0.020(2) Uani 1 1 d .
N3 N 0.3503(4) 0.3277(8) 0.4623(6) 0.019(2) 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
N2 Ag1 N1 159.9(4) . 4
N2 Ag1 O4 98.7(4) . .
N1 Ag1 O4 99.3(3) 4 .
N2 Ag1 Ag1 104.6(3) . 7_556
N1 Ag1 Ag1 78.8(2) 4 7_556
O4 Ag1 Ag1 106.4(2) . 7_556
C7 O1 C6 117.2(9) . .
C20 O2 C21 113.6(8) . .
N3 O4 Ag1 103.4(8) . .
N1 C1 C2 121.2(11) . .
N1 C1 H1A 119.4 . .
C2 C1 H1A 119.4 . .
C3 C2 C1 120.0(12) . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C2 C3 C4 118.9(10) . .
C2 C3 H3A 120.6 . .
C4 C3 H3A 120.6 . .
C5 C4 C3 116.6(10) . .
C5 C4 C6 122.9(13) . .
C3 C4 C6 120.4(10) . .
N1 C5 C4 126.3(13) . .
N1 C5 H5A 116.9 . .
C4 C5 H5A 116.9 . .
O1 C6 C4 115.9(9) . .
O1 C6 H6A 108.3 . .
C4 C6 H6A 108.3 . .
O1 C6 H6B 108.3 . .
C4 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
C8 C7 C12 120.8(11) . .
C8 C7 O1 122.6(8) . .
C12 C7 O1 116.6(10) . .
C7 C8 C9 120.2(8) . .
C7 C8 C13 120.6(10) . .
C9 C8 C13 119.2(10) . .
C8 C9 C10 119.5(11) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
C11 C10 C9 119.5(12) . .
C11 C10 H10A 120.3 . .
C9 C10 H10A 120.3 . .
C10 C11 C12 120.5(10) . .
C10 C11 H11A 119.7 . .
C12 C11 H11A 119.7 . .
C7 C12 C11 119.0(11) . .
C7 C12 C14 118.8(10) . .
C11 C12 C14 122.0(9) . .
C8 C13 C19 109.4(9) . 2_554
C8 C13 H13A 109.8 . .
C19 C13 H13A 109.8 2_554 .
C8 C13 H13B 109.8 . .
C19 C13 H13B 109.8 2_554 .
H13A C13 H13B 108.2 . .
C15 C14 C12 109.7(8) . .
C15 C14 H14A 109.7 . .
C12 C14 H14A 109.7 . .
C15 C14 H14B 109.7 . .
C12 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C16 C15 C20 115.4(11) . .
C16 C15 C14 121.7(12) . .
C20 C15 C14 122.8(10) . .
C17 C16 C15 124.2(12) . .
C17 C16 H16A 117.9 . .
C15 C16 H16A 117.9 . .
C16 C17 C18 119.8(11) . .
C16 C17 H17A 120.1 . .
C18 C17 H17A 120.1 . .
C17 C18 C19 118.5(11) . .
C17 C18 H18A 120.7 . .
C19 C18 H18A 120.7 . .
C20 C19 C18 120.7(12) . .
C20 C19 C13 122.7(10) . 2_554
C18 C19 C13 116.6(10) . 2_554
O2 C20 C19 119.7(11) . .
O2 C20 C15 119.4(10) . .
C19 C20 C15 120.6(10) . .
O2 C21 C23 112.3(10) . .
O2 C21 H21A 109.1 . .
C23 C21 H21A 109.1 . .
O2 C21 H21B 109.1 . .
C23 C21 H21B 109.1 . .
H21A C21 H21B 107.9 . .
N2 C22 C23 124.0(11) . .
N2 C22 H22A 118.0 . .
C23 C22 H22A 118.0 . .
C24 C23 C22 116.2(12) . .
C24 C23 C21 123.5(10) . .
C22 C23 C21 120.2(11) . .
C23 C24 C25 121.3(10) . .
C23 C24 H24A 119.3 . .
C25 C24 H24A 119.3 . .
C26 C25 C24 118.2(12) . .
C26 C25 H25A 120.9 . .
C24 C25 H25A 120.9 . .
N2 C26 C25 122.8(13) . .
N2 C26 H26A 118.6 . .
C25 C26 H26A 118.6 . .
C5 N1 C1 116.9(9) . .
C5 N1 Ag1 124.6(9) . 4_545
C1 N1 Ag1 118.0(6) . 4_545
C26 N2 C22 117.2(9) . .
C26 N2 Ag1 120.9(8) . .
C22 N2 Ag1 121.4(7) . .
O3 N3 O4 120.7(10) . .
O3 N3 O5 121.8(9) . .
O4 N3 O5 117.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.169(8) .
Ag1 N1 2.189(8) 4
Ag1 O4 2.597(11) .
Ag1 Ag1 3.0859(17) 7_556
O1 C7 1.396(14) .
O1 C6 1.406(15) .
O2 C20 1.360(14) .
O2 C21 1.447(11) .
O3 N3 1.234(14) .
O4 N3 1.268(11) .
O5 N3 1.274(14) .
C1 N1 1.371(18) .
C1 C2 1.387(15) .
C1 H1A 0.9300 .
C2 C3 1.383(16) .
C2 H2A 0.9300 .
C3 C4 1.43(2) .
C3 H3A 0.9300 .
C4 C5 1.348(16) .
C4 C6 1.516(16) .
C5 N1 1.345(14) .
C5 H5A 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.361(16) .
C7 C12 1.385(13) .
C8 C9 1.388(16) .
C8 C13 1.526(12) .
C9 C10 1.402(14) .
C9 H9A 0.9300 .
C10 C11 1.37(2) .
C10 H10A 0.9300 .
C11 C12 1.396(17) .
C11 H11A 0.9300 .
C12 C14 1.550(17) .
C13 C19 1.551(17) 2_554
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.494(17) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.393(16) .
C15 C20 1.447(17) .
C16 C17 1.365(18) .
C16 H16A 0.9300 .
C17 C18 1.392(18) .
C17 H17A 0.9300 .
C18 C19 1.422(16) .
C18 H18A 0.9300 .
C19 C20 1.371(17) .
C19 C13 1.551(17) 2_554
C21 C23 1.494(18) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 N2 1.358(16) .
C22 C23 1.394(14) .
C22 H22A 0.9300 .
C23 C24 1.378(18) .
C24 C25 1.395(19) .
C24 H24A 0.9300 .
C25 C26 1.375(14) .
C25 H25A 0.9300 .
C26 N2 1.355(17) .
C26 H26A 0.9300 .
N1 Ag1 2.189(8) 4_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Ag1 O4 N3 -128.0(7) . .
N1 Ag1 O4 N3 61.0(7) 4 .
Ag1 Ag1 O4 N3 -20.0(7) 7_556 .
N1 C1 C2 C3 -3.9(16) . .
C1 C2 C3 C4 4.1(15) . .
C2 C3 C4 C5 -1.7(15) . .
C2 C3 C4 C6 178.7(10) . .
C3 C4 C5 N1 -1.1(17) . .
C6 C4 C5 N1 178.5(11) . .
C7 O1 C6 C4 33.9(15) . .
C5 C4 C6 O1 101.5(14) . .
C3 C4 C6 O1 -79.0(15) . .
C6 O1 C7 C8 80.1(12) . .
C6 O1 C7 C12 -100.7(12) . .
C12 C7 C8 C9 6.4(17) . .
O1 C7 C8 C9 -174.4(10) . .
C12 C7 C8 C13 -172.0(10) . .
O1 C7 C8 C13 7.1(17) . .
C7 C8 C9 C10 -1.1(18) . .
C13 C8 C9 C10 177.4(11) . .
C8 C9 C10 C11 -3.9(18) . .
C9 C10 C11 C12 3.6(18) . .
C8 C7 C12 C11 -6.7(16) . .
O1 C7 C12 C11 174.1(10) . .
C8 C7 C12 C14 168.8(10) . .
O1 C7 C12 C14 -10.4(14) . .
C10 C11 C12 C7 1.6(17) . .
C10 C11 C12 C14 -173.8(11) . .
C7 C8 C13 C19 62.3(14) . 2_554
C9 C8 C13 C19 -116.2(12) . 2_554
C7 C12 C14 C15 -65.1(12) . .
C11 C12 C14 C15 110.3(11) . .
C12 C14 C15 C16 -51.5(12) . .
C12 C14 C15 C20 129.1(10) . .
C20 C15 C16 C17 -3.6(15) . .
C14 C15 C16 C17 176.9(10) . .
C15 C16 C17 C18 -1.4(17) . .
C16 C17 C18 C19 1.6(16) . .
C17 C18 C19 C20 3.6(16) . .
C17 C18 C19 C13 -174.8(10) . 2_554
C21 O2 C20 C19 -112.1(12) . .
C21 O2 C20 C15 74.0(13) . .
C18 C19 C20 O2 177.2(9) . .
C13 C19 C20 O2 -4.5(16) 2_554 .
C18 C19 C20 C15 -9.0(16) . .
C13 C19 C20 C15 169.3(10) 2_554 .
C16 C15 C20 O2 -177.4(8) . .
C14 C15 C20 O2 2.1(14) . .
C16 C15 C20 C19 8.8(14) . .
C14 C15 C20 C19 -171.8(10) . .
C20 O2 C21 C23 69.7(14) . .
N2 C22 C23 C24 6.3(16) . .
N2 C22 C23 C21 -175.5(10) . .
O2 C21 C23 C24 48.9(16) . .
O2 C21 C23 C22 -129.1(11) . .
C22 C23 C24 C25 -3.1(17) . .
C21 C23 C24 C25 178.9(11) . .
C23 C24 C25 C26 -0.4(17) . .
C24 C25 C26 N2 1.2(17) . .
C4 C5 N1 C1 1.4(17) . .
C4 C5 N1 Ag1 173.7(9) . 4_545
C2 C1 N1 C5 1.2(16) . .
C2 C1 N1 Ag1 -171.7(8) . 4_545
C25 C26 N2 C22 1.7(17) . .
C25 C26 N2 Ag1 -170.9(8) . .
C23 C22 N2 C26 -5.6(16) . .
C23 C22 N2 Ag1 166.9(8) . .
N1 Ag1 N2 C26 -23.4(16) 4 .
O4 Ag1 N2 C26 -176.6(9) . .
Ag1 Ag1 N2 C26 73.9(9) 7_556 .
N1 Ag1 N2 C22 164.4(9) 4 .
O4 Ag1 N2 C22 11.2(9) . .
Ag1 Ag1 N2 C22 -98.4(8) 7_556 .
Ag1 O4 N3 O3 -155.0(10) . .
Ag1 O4 N3 O5 21.7(11) . .
