#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:30:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179899 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/95/7019574.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_7019574
loop_
_publ_author_name
'Merkens, Carina'
'Becker, Nils'
'Lamberts, Kevin'
'Englert, Ulli'
_publ_section_title
;
 Bimetallic coordination networks based on Al(acacCN)(3): a building block
 between inertness and lability.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8594
_journal_page_last               8599
_journal_paper_doi               10.1039/c2dt30623a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'2(C19 H18 Ag Al F3 N3 O9 S), 2(C3.50 H4), 2(C H4 O)'
_chemical_formula_sum            'C47 H52 Ag2 Al2 F6 N6 O20 S2'
_chemical_formula_weight         1468.76
_chemical_name_common            3b
_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                115.7537(18)
_cell_angle_beta                 107.7236(20)
_cell_angle_gamma                93.4840(21)
_cell_formula_units_Z            1
_cell_length_a                   10.5796(14)
_cell_length_b                   12.4622(16)
_cell_length_c                   13.5444(18)
_cell_measurement_reflns_used    5929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.19
_cell_volume                     1492.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18975
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.8220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6946
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0379
_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)+(0.0424P)²+1.1972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                6085
_reflns_number_total             6946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30623a.txt
_cod_data_source_block           3b
_cod_original_cell_volume        1492.7(3)
_cod_database_code               7019574
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 0.07797(2) 0.951956(19) 0.373399(18) 0.02605(8) Uani 1 1 d . . .
Al1 Al -0.55579(8) 0.66201(7) -0.23550(6) 0.01636(16) Uani 1 1 d . . .
O1 O -0.51376(18) 0.77903(16) -0.27995(16) 0.0194(4) Uani 1 1 d . . .
O2 O -0.74095(18) 0.66731(17) -0.28284(16) 0.0203(4) Uani 1 1 d . . .
O3 O -0.59389(19) 0.54167(16) -0.19440(16) 0.0197(4) Uani 1 1 d . . .
O4 O -0.58918(18) 0.54162(16) -0.38899(15) 0.0191(4) Uani 1 1 d . . .
O5 O -0.52882(18) 0.78335(16) -0.08414(15) 0.0199(4) Uani 1 1 d . . .
O6 O -0.37081(18) 0.65788(16) -0.18967(15) 0.0190(4) Uani 1 1 d . . .
C1 C -0.5267(3) 0.8906(3) -0.3844(2) 0.0244(6) Uani 1 1 d . . .
H1A H -0.4317 0.9282 -0.3308 0.037 Uiso 1 1 calc R . .
H1B H -0.5761 0.9547 -0.3842 0.037 Uiso 1 1 calc R . .
H1C H -0.5298 0.8384 -0.4644 0.037 Uiso 1 1 calc R . .
C2 C -0.5916(3) 0.8147(2) -0.3446(2) 0.0185(5) Uani 1 1 d . . .
C3 C -0.7349(3) 0.7848(2) -0.3795(2) 0.0197(5) Uani 1 1 d . . .
C4 C -0.8030(3) 0.7107(2) -0.3475(2) 0.0198(5) Uani 1 1 d . . .
C5 C -0.9553(3) 0.6797(3) -0.3923(3) 0.0315(7) Uani 1 1 d . . .
H5A H -0.9910 0.6228 -0.4771 0.047 Uiso 1 1 calc R . .
H5B H -0.9891 0.7545 -0.3780 0.047 Uiso 1 1 calc R . .
H5C H -0.9854 0.6415 -0.3511 0.047 Uiso 1 1 calc R . .
C6 C -0.8161(3) 0.8316(3) -0.4499(2) 0.0237(6) Uani 1 1 d . . .
C7 C -0.6661(3) 0.3571(3) -0.1979(3) 0.0260(6) Uani 1 1 d . . .
H7A H -0.6035 0.3019 -0.2018 0.039 Uiso 1 1 calc R . .
H7B H -0.7602 0.3093 -0.2371 0.039 Uiso 1 1 calc R . .
H7C H -0.6494 0.4137 -0.1153 0.039 Uiso 1 1 calc R . .
C8 C -0.6435(3) 0.4279(2) -0.2583(2) 0.0196(5) Uani 1 1 d . . .
C9 C -0.6777(3) 0.3689(2) -0.3822(2) 0.0185(5) Uani 1 1 d . . .
C10 C -0.6488(2) 0.4294(2) -0.4430(2) 0.0179(5) Uani 1 1 d . . .
C11 C -0.6863(3) 0.3659(3) -0.5729(2) 0.0236(6) Uani 1 1 d . . .
H11A H -0.7509 0.4042 -0.6079 0.035 Uiso 1 1 calc R . .
H11B H -0.7285 0.2796 -0.6051 0.035 Uiso 1 1 calc R . .
H11C H -0.6043 0.3718 -0.5913 0.035 Uiso 1 1 calc R . .
C12 C -0.7414(3) 0.2420(3) -0.4501(2) 0.0227(5) Uani 1 1 d . . .
C13 C -0.4405(3) 0.9166(3) 0.1203(2) 0.0276(6) Uani 1 1 d . . .
H13A H -0.4915 0.9735 0.1031 0.041 Uiso 1 1 calc R . .
H13B H -0.3502 0.9621 0.1808 0.041 Uiso 1 1 calc R . .
H13C H -0.4897 0.8747 0.1489 0.041 Uiso 1 1 calc R . .
C14 C -0.4256(3) 0.8246(2) 0.0106(2) 0.0204(5) Uani 1 1 d . . .
C15 C -0.3017(3) 0.7877(2) 0.0136(2) 0.0194(5) Uani 1 1 d . . .
C16 C -0.2788(3) 0.7075(2) -0.0891(2) 0.0180(5) Uani 1 1 d . . .
C17 C -0.1410(3) 0.6807(3) -0.0803(3) 0.0263(6) Uani 1 1 d . . .
H17A H -0.1444 0.6214 -0.1584 0.039 Uiso 1 1 calc R . .
H17B H -0.1135 0.6467 -0.0260 0.039 Uiso 1 1 calc R . .
H17C H -0.0749 0.7564 -0.0508 0.039 Uiso 1 1 calc R . .
C18 C -0.1911(3) 0.8388(3) 0.1242(2) 0.0236(6) Uani 1 1 d . . .
N1 N -0.8815(3) 0.8714(2) -0.5032(2) 0.0316(6) Uani 1 1 d . . .
N2 N -0.7961(3) 0.1412(2) -0.5093(2) 0.0305(6) Uani 1 1 d . . .
N3 N -0.1034(3) 0.8786(2) 0.2133(2) 0.0323(6) Uani 1 1 d . . .
S1 S 0.31746(8) 0.76275(7) 0.26642(6) 0.02686(16) Uani 1 1 d . . .
C19 C 0.2547(3) 0.6482(3) 0.1111(3) 0.0313(7) Uani 1 1 d . . .
F1 F 0.3219(2) 0.55842(17) 0.09351(18) 0.0440(5) Uani 1 1 d . . .
F2 F 0.1233(2) 0.59667(19) 0.07141(18) 0.0463(5) Uani 1 1 d . . .
F3 F 0.2702(3) 0.6969(2) 0.04419(18) 0.0543(6) Uani 1 1 d . . .
O7 O 0.2331(3) 0.8491(2) 0.2680(2) 0.0476(6) Uani 1 1 d . . .
O8 O 0.4571(2) 0.8072(2) 0.2908(2) 0.0356(5) Uani 1 1 d . . .
O9 O 0.2963(2) 0.6930(2) 0.3232(2) 0.0408(6) Uani 1 1 d . . .
C20 C 0.0571(8) -0.0313(8) -0.0223(7) 0.0583(9) Uiso 0.50 1 d PD A -1
C21 C -0.0518(9) -0.0275(9) -0.0997(9) 0.0583(9) Uiso 0.50 1 d PD A -1
H21 H -0.0606 -0.0648 -0.1801 0.070 Uiso 0.50 1 calc PR A -1
C22 C -0.1600(8) 0.0314(8) -0.0683(7) 0.0583(9) Uiso 0.50 1 d PD A -1
H22 H -0.2393 0.0324 -0.1243 0.070 Uiso 0.50 1 calc PR A -1
C23 C -0.1341(11) 0.0863(11) 0.0541(8) 0.0583(9) Uiso 0.50 1 d PD A -1
H23 H -0.1949 0.1303 0.0856 0.070 Uiso 0.50 1 calc PR A -1
C24 C -0.0214(8) 0.0747(8) 0.1243(7) 0.0583(9) Uiso 0.50 1 d PD A -1
H24 H -0.0103 0.1105 0.2051 0.070 Uiso 0.50 1 calc PR A -1
C25 C 0.0798(10) 0.0194(10) 0.0976(9) 0.0583(9) Uiso 0.50 1 d PD A -1
H25 H 0.1567 0.0159 0.1540 0.070 Uiso 0.50 1 calc PR A -1
C26 C 0.1606(17) -0.0957(18) -0.0591(15) 0.109(5) Uiso 0.50 1 d PD A -1
H26A H 0.1206 -0.1837 -0.1073 0.164 Uiso 0.50 1 calc PR A -1
H26B H 0.2381 -0.0808 0.0109 0.164 Uiso 0.50 1 calc PR A -1
H26C H 0.1917 -0.0654 -0.1054 0.164 Uiso 0.50 1 calc PR A -1
O10 O 0.1029(2) 0.5413(2) 0.3396(2) 0.0328(5) Uani 1 1 d . . .
H10A H 0.167(4) 0.585(4) 0.344(4) 0.056(13) Uiso 1 1 d . . .
C27 C -0.0195(3) 0.5525(3) 0.2680(3) 0.0356(7) Uani 1 1 d . . .
H27A H -0.0275 0.6379 0.3031 0.053 Uiso 1 1 calc R . .
H27B H -0.0974 0.5005 0.2624 0.053 Uiso 1 1 calc R . .
H27C H -0.0181 0.5270 0.1890 0.053 Uiso 1 1 calc 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'
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
F F 0.0171 0.0103 '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
N3 Ag1 N2 130.57(10) . 1_666
N3 Ag1 N1 122.65(10) . 1_656
N2 Ag1 N1 101.84(10) 1_666 1_656
N3 Ag1 O7 94.80(9) . .
N2 Ag1 O7 101.27(9) 1_666 .
N1 Ag1 O7 96.04(9) 1_656 .
O5 Al1 O4 177.87(9) . .
O5 Al1 O3 90.09(8) . .
O4 Al1 O3 90.34(8) . .
O5 Al1 O6 91.04(8) . .
O4 Al1 O6 91.04(8) . .
O3 Al1 O6 90.45(9) . .
O5 Al1 O1 91.59(8) . .
O4 Al1 O1 88.04(8) . .
O3 Al1 O1 177.80(9) . .
O6 Al1 O1 88.09(8) . .
O5 Al1 O2 89.25(8) . .
O4 Al1 O2 88.67(9) . .
O3 Al1 O2 90.39(8) . .
O6 Al1 O2 179.12(9) . .
O1 Al1 O2 91.06(8) . .
C2 O1 Al1 129.60(17) . .
C4 O2 Al1 128.37(17) . .
C8 O3 Al1 130.37(17) . .
C10 O4 Al1 130.45(16) . .
C14 O5 Al1 129.95(17) . .
C16 O6 Al1 130.17(17) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 122.0(2) . .
O1 C2 C1 117.4(2) . .
C3 C2 C1 120.6(2) . .
C2 C3 C4 123.5(2) . .
C2 C3 C6 118.8(2) . .
C4 C3 C6 117.8(2) . .
O2 C4 C3 123.1(2) . .
O2 C4 C5 117.1(2) . .
C3 C4 C5 119.8(2) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 C3 178.0(3) . .
C8 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C8 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O3 C8 C9 122.2(2) . .
O3 C8 C7 117.1(2) . .
C9 C8 C7 120.7(2) . .
C10 C9 C8 123.2(2) . .
C10 C9 C12 117.4(2) . .
C8 C9 C12 119.4(2) . .
O4 C10 C9 121.6(2) . .
O4 C10 C11 116.2(2) . .
C9 C10 C11 122.2(2) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N2 C12 C9 176.5(3) . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O5 C14 C15 122.4(2) . .
O5 C14 C13 116.6(2) . .
C15 C14 C13 121.0(2) . .
C14 C15 C16 123.3(2) . .
C14 C15 C18 118.5(2) . .
C16 C15 C18 118.1(2) . .
O6 C16 C15 122.2(2) . .
O6 C16 C17 117.5(2) . .
C15 C16 C17 120.3(2) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N3 C18 C15 179.0(3) . .
C6 N1 Ag1 153.3(2) . 1_454
C12 N2 Ag1 174.2(2) . 1_444
C18 N3 Ag1 174.1(2) . .
O8 S1 O9 114.66(15) . .
O8 S1 O7 114.82(15) . .
O9 S1 O7 115.67(16) . .
O8 S1 C19 103.14(14) . .
O9 S1 C19 102.96(14) . .
O7 S1 C19 103.08(15) . .
F2 C19 F3 107.7(3) . .
F2 C19 F1 107.0(2) . .
F3 C19 F1 107.3(3) . .
F2 C19 S1 111.9(2) . .
F3 C19 S1 111.4(2) . .
F1 C19 S1 111.2(2) . .
S1 O7 Ag1 139.34(16) . .
C21 C20 C25 123.1(7) . .
C21 C20 C26 121.4(9) . .
C25 C20 C26 115.4(9) . .
C20 C21 C22 123.5(8) . .
C20 C21 H21 118.2 . .
C22 C21 H21 118.2 . .
C23 C22 C21 113.1(7) . .
C23 C22 H22 123.4 . .
C21 C22 H22 123.4 . .
C24 C23 C22 118.2(8) . .
C24 C23 H23 120.9 . .
C22 C23 H23 120.9 . .
C23 C24 C25 130.0(8) . .
C23 C24 H24 115.0 . .
C25 C24 H24 115.0 . .
C24 C25 C20 112.0(7) . .
C24 C25 H25 124.0 . .
C20 C25 H25 124.0 . .
C27 O10 H10A 109(3) . .
O10 C27 H27A 109.5 . .
O10 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O10 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.179(3) .
Ag1 N2 2.221(2) 1_666
Ag1 N1 2.249(2) 1_656
Ag1 O7 2.542(2) .
Al1 O5 1.8623(19) .
Al1 O4 1.8644(18) .
Al1 O3 1.8734(19) .
Al1 O6 1.8757(19) .
Al1 O1 1.8799(19) .
Al1 O2 1.882(2) .
O1 C2 1.260(3) .
O2 C4 1.263(3) .
O3 C8 1.265(3) .
O4 C10 1.270(3) .
O5 C14 1.269(3) .
O6 C16 1.254(3) .
C1 C2 1.499(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.415(4) .
C3 C4 1.419(4) .
C3 C6 1.426(4) .
C4 C5 1.496(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 N1 1.138(4) .
C7 C8 1.491(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.419(4) .
C9 C10 1.416(4) .
C9 C12 1.425(4) .
C10 C11 1.485(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 N2 1.144(4) .
C13 C14 1.493(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.410(4) .
C15 C16 1.421(4) .
C15 C18 1.426(4) .
C16 C17 1.496(4) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 N3 1.142(4) .
N1 Ag1 2.249(2) 1_454
N2 Ag1 2.221(2) 1_444
S1 O8 1.429(2) .
S1 O9 1.435(2) .
S1 O7 1.437(2) .
S1 C19 1.824(3) .
C19 F2 1.330(4) .
C19 F3 1.332(4) .
C19 F1 1.335(4) .
C20 C21 1.320(10) .
C20 C25 1.394(10) .
C20 C26 1.478(14) .
C21 C22 1.469(10) .
C21 H21 0.9500 .
C22 C23 1.416(10) .
C22 H22 0.9500 .
C23 C24 1.341(10) .
C23 H23 0.9500 .
C24 C25 1.364(10) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
O10 C27 1.418(4) .
O10 H10A 0.81(4) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
