#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215453.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_7215453
loop_
_publ_author_name
'Wang, Zhan-Hui'
'Wang, Dan-Feng'
'Zhang, Ting'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Synthesis, characterization, crystal structures and thermal and
 photoluminescence studies of dimethylpyrazine-carboxylate mixed ligand
 silver(i) coordination polymers with various multinuclear silver units
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              5028
_journal_paper_doi               10.1039/c4ce00072b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C30 H20 Ag4 N2 O8'
_chemical_formula_sum            'C30 H20 Ag4 N2 O8'
_chemical_formula_weight         967.96
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2013-08-09
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                98.88
_cell_angle_beta                 96.736(4)
_cell_angle_gamma                105.14
_cell_formula_units_Z            2
_cell_length_a                   8.059(2)
_cell_length_b                   10.243(4)
_cell_length_c                   17.378(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1349.3(7)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13421
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.919
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.038
_refine_diff_density_min         -2.179
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0408
_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)+(0.0381P)²+4.7860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                5256
_reflns_number_total             6141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00072b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7215452--7215458.cif.'
_cod_original_cell_volume        1349.4(7)
_cod_database_code               7215453
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C9(H9), C21(H21), C17(H17), C15(H15), C14(H14), C26(H26), C22(H22),
 C10(H10), C16(H16), C28(H28), C27(H27), C3(H3), C1(H1)
2.b Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
Ag1 Ag 0.41580(5) 0.95147(3) 0.41488(2) 0.01719(11) Uani 1 1 d .
Ag2 Ag 0.76056(5) 0.90710(4) 0.48301(2) 0.01940(11) Uani 1 1 d .
Ag3 Ag 0.57704(6) 0.46079(4) 0.08522(3) 0.02610(12) Uani 1 1 d .
Ag4 Ag 0.36040(5) 0.65078(4) 0.06490(3) 0.02464(12) Uani 1 1 d .
O1 O 0.5955(5) 1.1393(3) 0.4055(2) 0.0185(8) Uani 1 1 d .
O5 O 0.1614(5) 0.4597(4) 0.0619(2) 0.0234(8) Uani 1 1 d .
C29 C -0.1402(7) 0.2325(5) -0.1456(3) 0.0219(11) Uani 1 1 d .
H29 H -0.0608 0.3171 -0.1449 0.026 Uiso 1 1 calc R
C13 C 0.7691(6) 1.4021(5) 0.3592(3) 0.0137(9) Uani 1 1 d .
C20 C -0.0208(7) 0.2405(5) -0.0052(3) 0.0177(10) Uani 1 1 d .
C12 C 0.8949(6) 1.5296(5) 0.3592(3) 0.0151(10) Uani 1 1 d .
C11 C 0.9416(6) 1.6349(5) 0.4291(3) 0.0138(9) Uani 1 1 d .
C9 C 0.7340(6) 1.4906(5) 0.4913(3) 0.0164(10) Uani 1 1 d .
H9 H 0.6786 1.4805 0.5349 0.020 Uiso 1 1 calc R
C25 C -0.1363(6) 0.1705(5) -0.0771(3) 0.0171(10) Uani 1 1 d .
C21 C -0.0306(7) 0.1831(5) 0.0606(3) 0.0190(10) Uani 1 1 d .
H21 H 0.0442 0.2286 0.1074 0.023 Uiso 1 1 calc R
C19 C 0.1240(7) 0.3719(5) -0.0011(3) 0.0183(10) Uani 1 1 d .
C30 C -0.2612(6) -0.0176(5) -0.0097(3) 0.0172(10) Uani 1 1 d .
C17 C 0.9641(7) 1.5480(5) 0.2887(3) 0.0199(11) Uani 1 1 d .
H17 H 1.0464 1.6303 0.2878 0.024 Uiso 1 1 calc R
C7 C 0.5650(6) 1.2497(5) 0.4355(3) 0.0163(10) Uani 1 1 d .
C8 C 0.6905(6) 1.3832(5) 0.4284(3) 0.0149(9) Uani 1 1 d .
C15 C 0.7900(7) 1.3215(5) 0.2221(3) 0.0228(11) Uani 1 1 d .
H15 H 0.7565 1.2531 0.1768 0.027 Uiso 1 1 calc R
C24 C -0.2554(7) 0.0396(5) -0.0802(3) 0.0183(10) Uani 1 1 d .
C14 C 0.7202(7) 1.2991(5) 0.2883(3) 0.0197(10) Uani 1 1 d .
H14 H 0.6392 1.2153 0.2875 0.024 Uiso 1 1 calc R
C26 C -0.3738(8) -0.0250(5) -0.1515(3) 0.0259(13) Uani 1 1 d .
H26 H -0.4504 -0.1119 -0.1550 0.031 Uiso 1 1 calc R
C22 C -0.1537(7) 0.0547(5) 0.0580(3) 0.0206(11) Uani 1 1 d .
H22 H -0.1609 0.0190 0.1039 0.025 Uiso 1 1 calc R
C10 C 0.8595(7) 1.6159(5) 0.4925(3) 0.0181(10) Uani 1 1 d .
H10 H 0.8866 1.6861 0.5368 0.022 Uiso 1 1 calc R
C16 C 0.9117(7) 1.4467(5) 0.2220(3) 0.0210(11) Uani 1 1 d .
H16 H 0.9576 1.4615 0.1764 0.025 Uiso 1 1 calc R
C28 C -0.2596(8) 0.1681(6) -0.2116(4) 0.0295(13) Uani 1 1 d .
H28 H -0.2636 0.2106 -0.2551 0.035 Uiso 1 1 calc R
C31 C -0.3825(6) -0.1578(5) -0.0082(3) 0.0184(10) Uani 1 1 d .
C27 C -0.3766(9) 0.0385(6) -0.2149(4) 0.0359(16) Uani 1 1 d .
H27 H -0.4567 -0.0045 -0.2607 0.043 Uiso 1 1 calc R
N1 N 0.6580(6) 0.7945(4) 0.3500(3) 0.0212(9) Uani 1 1 d .
N2 N 0.5833(6) 0.6197(5) 0.2038(3) 0.0221(10) Uani 1 1 d .
C3 C 0.5407(7) 0.6689(5) 0.3363(3) 0.0218(11) Uani 1 1 d .
H3 H 0.4840 0.6399 0.3769 0.026 Uiso 1 1 calc R
C4 C 0.5028(7) 0.5816(5) 0.2625(3) 0.0200(11) Uani 1 1 d .
C1 C 0.7010(7) 0.7444(5) 0.2176(3) 0.0228(11) Uani 1 1 d .
H1 H 0.7588 0.7720 0.1770 0.027 Uiso 1 1 calc R
C2 C 0.7397(7) 0.8341(5) 0.2907(3) 0.0216(11) Uani 1 1 d .
C5 C 0.3688(7) 0.4427(5) 0.2484(4) 0.0259(12) Uani 1 1 d .
H5A H 0.2786 0.4371 0.2056 0.039 Uiso 1 1 calc R
H5B H 0.3191 0.4313 0.2953 0.039 Uiso 1 1 calc R
H5C H 0.4235 0.3714 0.2351 0.039 Uiso 1 1 calc R
C6 C 0.8730(9) 0.9725(6) 0.3051(4) 0.0316(14) Uani 1 1 d .
H6A H 0.8272 1.0413 0.3317 0.047 Uiso 1 1 calc R
H6B H 0.9001 0.9950 0.2555 0.047 Uiso 1 1 calc R
H6C H 0.9769 0.9698 0.3372 0.047 Uiso 1 1 calc R
O8 O -0.4353(5) -0.1703(4) 0.0558(2) 0.0240(8) Uani 1 1 d .
O7 O -0.4160(5) -0.2493(4) -0.0692(2) 0.0264(9) Uani 1 1 d .
O6 O 0.1982(5) 0.3820(4) -0.0599(2) 0.0253(9) Uani 1 1 d .
O2 O 0.4427(5) 1.2565(4) 0.4722(3) 0.0244(8) Uani 1 1 d .
C18 C 1.0805(6) 1.7695(5) 0.4364(3) 0.0155(10) Uani 1 1 d .
O3 O 1.2169(4) 1.7652(3) 0.4074(2) 0.0186(8) Uani 1 1 d .
O4 O 1.0544(5) 1.8762(3) 0.4725(2) 0.0202(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'
Ag Ag -0.8971 1.1015 '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
Ag1 Ag1 Ag2 56.089(16) 2_676 .
Ag2 Ag1 Ag1 62.99(2) 2_676 2_676
Ag2 Ag1 Ag2 119.08(2) 2_676 .
O1 Ag1 Ag1 80.92(11) . 2_676
O1 Ag1 Ag2 92.01(10) . 2_676
O1 Ag1 Ag2 79.19(10) . .
O3 Ag1 Ag1 107.30(11) 1_445 2_676
O3 Ag1 Ag2 107.38(10) 1_445 .
O3 Ag1 Ag2 89.57(10) 1_445 2_676
O3 Ag1 O1 171.38(15) 1_445 .
Ag1 Ag2 Ag1 60.92(2) 2_676 .
N1 Ag2 Ag1 66.79(11) . .
N1 Ag2 Ag1 127.38(12) . 2_676
N1 Ag2 O4 90.43(15) . 1_545
O2 Ag2 Ag1 72.07(10) 2_676 2_676
O2 Ag2 Ag1 77.69(10) 2_676 .
O2 Ag2 N1 92.04(16) 2_676 .
O2 Ag2 O4 119.58(13) 2_676 1_545
O4 Ag2 Ag1 74.28(10) 2_786 2_676
O4 Ag2 Ag1 141.39(9) 1_545 2_676
O4 Ag2 Ag1 152.81(9) 1_545 .
O4 Ag2 Ag1 104.96(9) 2_786 .
O4 Ag2 N1 126.91(15) 2_786 .
O4 Ag2 O2 139.31(15) 2_786 2_676
O4 Ag2 O4 76.24(14) 2_786 1_545
Ag4 Ag3 Ag3 56.32(2) 2_665 2_665
Ag4 Ag3 Ag3 52.756(16) . 2_665
Ag4 Ag3 Ag4 109.08(2) 2_665 .
N2 Ag3 Ag3 115.84(11) . 2_665
N2 Ag3 Ag4 161.98(11) . 2_665
N2 Ag3 Ag4 65.50(11) . .
O7 Ag3 Ag3 99.30(11) 2 2_665
O7 Ag3 Ag4 111.16(12) 2 .
O7 Ag3 Ag4 79.31(12) 2 2_665
O7 Ag3 N2 118.70(16) 2 .
O7 Ag3 O6 151.15(16) 2 2_665
O6 Ag3 Ag3 75.77(11) 2_665 2_665
O6 Ag3 Ag4 74.38(11) 2_665 2_665
O6 Ag3 Ag4 88.76(11) 2_665 .
O6 Ag3 N2 88.09(15) 2_665 .
Ag3 Ag4 Ag3 70.92(2) 2_665 .
O5 Ag4 Ag3 78.93(11) . .
O5 Ag4 Ag3 89.44(11) . 2_665
O8 Ag4 Ag3 84.18(11) 1_665 2_665
O8 Ag4 Ag3 98.33(11) 1_665 .
O8 Ag4 O5 173.59(16) 1_665 .
C7 O1 Ag1 116.7(3) . .
C19 O5 Ag4 116.7(3) . .
C28 C29 C25 120.2(5) . .
C12 C13 C8 119.5(4) . .
C12 C13 C14 118.3(5) . .
C14 C13 C8 122.2(4) . .
C25 C20 C19 121.9(5) . .
C21 C20 C25 119.6(4) . .
C21 C20 C19 118.2(5) . .
C13 C12 C11 118.8(5) . .
C17 C12 C13 118.3(5) . .
C17 C12 C11 122.9(4) . .
C12 C11 C18 122.7(4) . .
C10 C11 C12 120.2(4) . .
C10 C11 C18 117.2(4) . .
C8 C9 C10 122.5(5) . .
C20 C25 C29 121.3(4) . .
C24 C25 C29 119.0(5) . .
C24 C25 C20 119.7(5) . .
C20 C21 C22 120.5(5) . .
O5 C19 C20 117.2(5) . .
O6 C19 O5 125.6(5) . .
O6 C19 C20 117.2(5) . .
C24 C30 C31 122.3(5) . .
C22 C30 C24 119.3(4) . .
C22 C30 C31 118.3(5) . .
C16 C17 C12 121.3(4) . .
O1 C7 C8 117.0(4) . .
O2 C7 O1 125.3(4) . .
O2 C7 C8 117.6(4) . .
C13 C8 C7 123.2(4) . .
C9 C8 C13 118.6(4) . .
C9 C8 C7 118.2(4) . .
C14 C15 C16 120.3(5) . .
C25 C24 C30 119.0(5) . .
C25 C24 C26 118.4(5) . .
C26 C24 C30 122.4(4) . .
C15 C14 C13 121.4(5) . .
C27 C26 C24 121.0(5) . .
C30 C22 C21 121.8(5) . .
C11 C10 C9 120.3(5) . .
C17 C16 C15 120.5(5) . .
C29 C28 C27 120.9(5) . .
O8 C31 C30 115.3(5) . .
O8 C31 O7 126.7(4) . .
O7 C31 C30 117.9(5) . .
C26 C27 C28 120.4(5) . .
C3 N1 Ag2 117.5(4) . .
C2 N1 Ag2 122.2(4) . .
C2 N1 C3 118.4(5) . .
C4 N2 Ag3 122.9(3) . .
C4 N2 C1 118.1(5) . .
C1 N2 Ag3 117.7(4) . .
N1 C3 C4 121.5(5) . .
N2 C4 C3 120.5(5) . .
N2 C4 C5 119.1(5) . .
C3 C4 C5 120.4(5) . .
N2 C1 C2 122.4(5) . .
N1 C2 C1 119.2(5) . .
N1 C2 C6 119.2(5) . .
C1 C2 C6 121.6(5) . .
C31 O8 Ag4 121.0(3) . 1_445
C31 O7 Ag3 127.1(3) . 2
C19 O6 Ag3 133.4(3) . 2_665
C7 O2 Ag2 132.8(3) . 2_676
O3 C18 C11 117.4(4) . .
O4 C18 C11 117.5(4) . .
O4 C18 O3 125.1(4) . .
C18 O3 Ag1 119.1(3) . 1_665
Ag2 O4 Ag2 103.76(13) 2_786 1_565
C18 O4 Ag2 130.4(3) . 2_786
C18 O4 Ag2 124.5(3) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag1 3.0048(9) 2_676
Ag1 Ag2 2.8533(7) 2_676
Ag1 Ag2 3.0631(9) .
Ag1 O1 2.127(3) .
Ag1 O3 2.122(3) 1_445
Ag2 Ag1 2.8533(7) 2_676
Ag2 N1 2.364(5) .
Ag2 O2 2.317(4) 2_676
Ag2 O4 2.285(3) 2_786
Ag2 O4 2.493(4) 1_545
Ag3 Ag3 3.3696(10) 2_665
Ag3 Ag4 2.8383(8) 2_665
Ag3 Ag4 2.9671(10) .
Ag3 N2 2.408(5) .
Ag3 O7 2.172(3) 2
Ag3 O6 2.224(4) 2_665
Ag4 Ag3 2.8383(8) 2_665
Ag4 O5 2.171(3) .
Ag4 O8 2.161(4) 1_665
O1 C7 1.267(6) .
O5 C19 1.254(6) .
C29 C25 1.434(7) .
C29 C28 1.361(8) .
C13 C12 1.429(6) .
C13 C8 1.439(7) .
C13 C14 1.433(7) .
C20 C25 1.430(7) .
C20 C21 1.366(7) .
C20 C19 1.520(7) .
C12 C11 1.433(7) .
C12 C17 1.422(8) .
C11 C10 1.364(7) .
C11 C18 1.509(6) .
C9 C8 1.366(7) .
C9 C10 1.407(7) .
C25 C24 1.419(7) .
C21 C22 1.416(7) .
C19 O6 1.248(7) .
C30 C24 1.437(7) .
C30 C22 1.357(7) .
C30 C31 1.518(6) .
C17 C16 1.373(8) .
C7 C8 1.506(6) .
C7 O2 1.245(6) .
C15 C14 1.364(8) .
C15 C16 1.396(7) .
C24 C26 1.423(7) .
C26 C27 1.365(8) .
C28 C27 1.402(8) .
C31 O8 1.250(7) .
C31 O7 1.252(7) .
N1 C3 1.350(7) .
N1 C2 1.345(7) .
N2 C4 1.327(7) .
N2 C1 1.345(7) .
C3 C4 1.396(8) .
C4 C5 1.509(7) .
C1 C2 1.397(8) .
C2 C6 1.504(7) .
O8 Ag4 2.161(4) 1_445
O7 Ag3 2.172(3) 2
O6 Ag3 2.224(4) 2_665
O2 Ag2 2.317(4) 2_676
C18 O3 1.269(6) .
C18 O4 1.253(6) .
O3 Ag1 2.122(3) 1_665
O4 Ag2 2.285(3) 2_786
O4 Ag2 2.493(4) 1_565
