#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:28:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180436 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/05/7210551.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_7210551
loop_
_publ_author_name
'Ma, Ming-Liang'
'Li, Xiao-Yan'
'Zhao, Xiao-Li'
'Guo, Fang'
'Jiang, Biao'
'Wen, Ke'
_publ_section_title
;
 Silver-mediated self-assembly of metallosupramolecular networks based on
 pyrimidine-containing oxacalix[n]aromatics
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1752
_journal_paper_doi               10.1039/c0ce00812e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C33 H27 Ag2 N8 O10'
_chemical_formula_weight         911.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 119.7930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.2508(6)
_cell_length_b                   12.6282(3)
_cell_length_c                   13.2061(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3509.74(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20484
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.842
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.101
_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     255
_refine_ls_number_reflns         3226
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0381
_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)+(0.0445P)²+27.8857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                2829
_reflns_number_total             3226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00812e.txt
_cod_data_source_block           z_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3509.74(14)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7210551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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 0.285725(15) 0.25098(2) 0.39956(3) 0.02973(14) Uani 1 1 d .
O1 O 0.39734(18) 0.2061(5) 0.7591(3) 0.0801(15) Uani 1 1 d .
O2 O 0.3629(3) 0.2998(5) 0.6034(5) 0.0918(15) Uani 1 1 d U
O3 O 0.31242(16) 0.1622(3) 0.6008(3) 0.0514(9) Uani 1 1 d .
O4 O 0.15368(14) 0.1901(2) -0.2493(2) 0.0314(6) Uani 1 1 d .
O5 O 0.19723(14) 0.1905(2) 0.1485(2) 0.0314(6) Uani 1 1 d .
N1 N 0.35886(19) 0.2208(4) 0.6566(3) 0.0492(11) Uani 1 1 d .
N2 N 0.24826(15) 0.0936(2) 0.3102(3) 0.0253(7) Uani 1 1 d .
N3 N 0.19254(16) 0.0935(3) -0.3408(3) 0.0275(7) Uani 1 1 d .
N01 N 0.3016(4) 0.0000 0.0128(12) 0.105(4) Uani 1 2 d S
N02 N 0.0530(3) 0.0000 -0.1196(5) 0.0428(13) Uani 1 2 d S
C1 C 0.2041(3) 0.0000 -0.3712(5) 0.0290(12) Uani 1 2 d S
H1A H 0.2227 0.0000 -0.4198 0.035 Uiso 1 2 calc SR
C2 C 0.16452(18) 0.0923(3) -0.2748(3) 0.0250(8) Uani 1 1 d U
C3 C 0.1485(3) 0.0000 -0.2395(5) 0.0243(11) Uani 1 2 d S
H3A H 0.1280 0.0000 -0.1942 0.029 Uiso 1 2 calc SR
C4 C 0.13405(19) 0.2035(3) -0.1665(3) 0.0270(8) Uani 1 1 d .
C5 C 0.17617(18) 0.1829(3) -0.0501(3) 0.0259(8) Uani 1 1 d .
H5A H 0.2175 0.1557 -0.0250 0.031 Uiso 1 1 calc R
C6 C 0.15522(19) 0.2039(3) 0.0276(3) 0.0267(8) Uani 1 1 d .
C7 C 0.0963(2) 0.2449(3) -0.0052(4) 0.0329(10) Uani 1 1 d .
H7A H 0.0837 0.2588 0.0511 0.040 Uiso 1 1 calc R
C8 C 0.0554(2) 0.2656(4) -0.1230(4) 0.0377(10) Uani 1 1 d .
H8A H 0.0145 0.2944 -0.1477 0.045 Uiso 1 1 calc R
C9 C 0.0741(2) 0.2446(3) -0.2040(4) 0.0331(10) Uani 1 1 d .
H9A H 0.0461 0.2582 -0.2844 0.040 Uiso 1 1 calc R
C09 C -0.0678(4) 0.0000 -0.1952(8) 0.069(3) Uani 1 2 d S
C10 C 0.1898(3) 0.0000 0.1302(5) 0.0239(11) Uani 1 2 d S
H10A H 0.1624 0.0000 0.0480 0.029 Uiso 1 2 calc SR
C11 C 0.21104(17) 0.0921(3) 0.1939(3) 0.0234(8) Uani 1 1 d .
C12 C 0.2644(3) 0.0000 0.3625(5) 0.0269(12) Uani 1 2 d S
H12A H 0.2900 0.0000 0.4451 0.032 Uiso 1 2 calc SR
C01 C 0.3985(5) 0.0554(2) 0.3726(13) 0.240(11) Uani 1 1 d DU
H01A H 0.3841 0.0907 0.3002 0.288 Uiso 1 1 calc R
C02 C 0.4184(6) 0.1180(11) 0.4732(9) 0.174(8) Uani 1 1 d DU
H02A H 0.4195 0.1932 0.4734 0.208 Uiso 1 1 calc R
C03 C 0.4365(4) 0.0557(2) 0.5735(10) 0.151(5) Uani 1 1 d DU
H03A H 0.4495 0.0911 0.6454 0.181 Uiso 1 1 calc R
C04 C 0.0305(2) 0.0546(5) -0.5485(4) 0.0507(13) Uani 1 1 d .
H04A H 0.0514 0.0926 -0.5818 0.061 Uiso 1 1 calc R
C05 C 0.0000 0.1079(6) -0.5000 0.0503(18) Uani 1 2 d S
H05A H 0.0000 0.1831 -0.5000 0.060 Uiso 1 2 calc SR
C06 C 0.3576(5) 0.0000 -0.1282(10) 0.086(3) Uani 1 2 d SD
C07 C 0.3269(5) 0.0000 -0.0503(10) 0.085(3) Uani 1 2 d SD
C08 C 0.0009(3) 0.0000 -0.1523(5) 0.0357(14) Uani 1 2 d S
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
N2 Ag1 N3 133.20(11) . 7
N2 Ag1 O2 132.69(16) . .
N3 Ag1 O2 88.74(15) 7 .
N1 O2 Ag1 100.7(4) . .
C2 O4 C4 119.4(3) . .
C11 O5 C6 119.6(3) . .
O1 N1 O3 122.6(5) . .
O1 N1 O2 121.0(5) . .
O3 N1 O2 116.3(4) . .
C12 N2 C11 116.2(4) . .
C12 N2 Ag1 125.0(3) . .
C11 N2 Ag1 118.6(2) . .
C1 N3 C2 116.0(4) . .
C1 N3 Ag1 123.3(3) . 7
C2 N3 Ag1 120.6(3) . 7
N3 C1 N3 126.7(5) . 6
N3 C1 H1A 116.7 . .
N3 C1 H1A 116.7 6 .
O4 C2 N3 112.2(3) . .
O4 C2 C3 124.8(3) . .
N3 C2 C3 123.0(4) . .
C2 C3 C2 115.2(5) 6 .
C2 C3 H3A 122.4 6 .
C2 C3 H3A 122.4 . .
C5 C4 C9 122.2(4) . .
C5 C4 O4 119.6(3) . .
C9 C4 O4 118.0(3) . .
C6 C5 C4 116.7(4) . .
C6 C5 H5A 121.6 . .
C4 C5 H5A 121.6 . .
C7 C6 C5 123.3(4) . .
C7 C6 O5 117.0(3) . .
C5 C6 O5 119.5(3) . .
C6 C7 C8 118.3(4) . .
C6 C7 H7A 120.8 . .
C8 C7 H7A 120.8 . .
C9 C8 C7 120.3(4) . .
C9 C8 H8A 119.8 . .
C7 C8 H8A 119.8 . .
C8 C9 C4 119.1(4) . .
C8 C9 H9A 120.4 . .
C4 C9 H9A 120.4 . .
C11 C10 C11 115.3(5) . 6
C11 C10 H10A 122.3 . .
C11 C10 H10A 122.3 6 .
N2 C11 O5 111.9(3) . .
N2 C11 C10 123.2(4) . .
O5 C11 C10 124.9(3) . .
N2 C12 N2 126.0(5) 6 .
N2 C12 H12A 117.0 6 .
N2 C12 H12A 117.0 . .
C01 C01 C02 124.1(7) 6 .
C01 C01 H01A 117.9 6 .
C02 C01 H01A 117.9 . .
C01 C02 C03 112.0(13) . .
C01 C02 H02A 124.0 . .
C03 C02 H02A 124.0 . .
C03 C03 C02 123.9(7) 6 .
C03 C03 H03A 118.0 6 .
C02 C03 H03A 118.0 . .
C05 C04 C04 119.4(4) . 6
C05 C04 H04A 120.3 . .
C04 C04 H04A 120.3 6 .
C04 C05 C04 121.3(7) . 2_554
C04 C05 H05A 119.4 . .
C04 C05 H05A 119.4 2_554 .
N01 C07 C06 179.7(11) . .
N02 C08 C09 179.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.259(3) .
Ag1 N3 2.268(3) 7
Ag1 O2 2.474(5) .
O1 N1 1.217(5) .
O2 N1 1.251(7) .
O3 N1 1.239(5) .
O4 C2 1.340(5) .
O4 C4 1.403(5) .
O5 C11 1.348(5) .
O5 C6 1.414(4) .
N2 C12 1.327(4) .
N2 C11 1.340(5) .
N3 C1 1.321(4) .
N3 C2 1.346(5) .
N3 Ag1 2.268(3) 7
N01 C07 1.257(15) .
N02 C08 1.115(8) .
C1 N3 1.321(4) 6
C1 H1A 0.9500 .
C2 C3 1.380(5) .
C3 C2 1.380(5) 6
C3 H3A 0.9500 .
C4 C5 1.383(5) .
C4 C9 1.384(6) .
C5 C6 1.378(5) .
C5 H5A 0.9500 .
C6 C7 1.372(6) .
C7 C8 1.393(6) .
C7 H7A 0.9500 .
C8 C9 1.377(7) .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C09 C08 1.468(10) .
C10 C11 1.377(5) .
C10 C11 1.377(5) 6
C10 H10A 0.9500 .
C12 N2 1.327(4) 6
C12 H12A 0.9500 .
C01 C01 1.400(5) 6
C01 C02 1.409(5) .
C01 H01A 0.9500 .
C02 C03 1.410(5) .
C02 H02A 0.9500 .
C03 C03 1.408(5) 6
C03 H03A 0.9500 .
C04 C05 1.371(7) .
C04 C04 1.380(11) 6
C04 H04A 0.9500 .
C05 C04 1.371(7) 2_554
C05 H05A 0.9500 .
C06 C07 1.541(9) .
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 O2 N1 -24.7(5) . .
N3 Ag1 O2 N1 179.6(4) 7 .
Ag1 O2 N1 O1 168.0(4) . .
Ag1 O2 N1 O3 -15.0(5) . .
N3 Ag1 N2 C12 146.6(4) 7 .
O2 Ag1 N2 C12 1.0(5) . .
N3 Ag1 N2 C11 -27.4(3) 7 .
O2 Ag1 N2 C11 -173.0(3) . .
C2 N3 C1 N3 -1.9(8) . 6
Ag1 N3 C1 N3 -179.7(4) 7 6
C4 O4 C2 N3 -170.0(3) . .
C4 O4 C2 C3 10.7(6) . .
C1 N3 C2 O4 -179.1(4) . .
Ag1 N3 C2 O4 -1.3(4) 7 .
C1 N3 C2 C3 0.2(6) . .
Ag1 N3 C2 C3 178.0(3) 7 .
O4 C2 C3 C2 -179.5(3) . 6
N3 C2 C3 C2 1.3(8) . 6
C2 O4 C4 C5 69.5(5) . .
C2 O4 C4 C9 -115.3(4) . .
C9 C4 C5 C6 1.0(6) . .
O4 C4 C5 C6 176.1(3) . .
C4 C5 C6 C7 -1.2(6) . .
C4 C5 C6 O5 -176.3(3) . .
C11 O5 C6 C7 109.1(4) . .
C11 O5 C6 C5 -75.4(5) . .
C5 C6 C7 C8 0.5(6) . .
O5 C6 C7 C8 175.8(4) . .
C6 C7 C8 C9 0.4(7) . .
C7 C8 C9 C4 -0.5(7) . .
C5 C4 C9 C8 -0.2(6) . .
O4 C4 C9 C8 -175.4(4) . .
C12 N2 C11 O5 -179.9(4) . .
Ag1 N2 C11 O5 -5.4(4) . .
C12 N2 C11 C10 0.3(6) . .
Ag1 N2 C11 C10 174.8(3) . .
C6 O5 C11 N2 -176.2(3) . .
C6 O5 C11 C10 3.6(6) . .
C11 C10 C11 N2 -1.9(7) 6 .
C11 C10 C11 O5 178.3(3) 6 .
C11 N2 C12 N2 1.5(8) . 6
Ag1 N2 C12 N2 -172.6(3) . 6
C01 C01 C02 C03 -1.9(16) 6 .
C01 C02 C03 C03 1.9(16) . 6
C04 C04 C05 C04 0.000(2) 6 2_554
